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small halogenated organic compound with fingerprint-region C-O and substituted alkyl or vinyl features

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Rezultāta Nr.: 20241115103359692578180 Īpašnieks: Admin Komentāri: 0
  • Translating report into Latviešu. English is shown for now.
FTIR ANALYSIS REPORT

FTIR Spectrum Analysis Report

No.: 20241115103359692578180 Date: 2024-11-15 02:34:59 Reported by: FTIR.fun Contact: [email protected]

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Top15

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Top 15 candidates

Reference library candidates

Rank Match % Compound Name Formula / SMILES Library preview Action
Reference candidates load with this Top-15 workbench.

Based on the library matches and evidence above.

Conclusion

small halogenated organic compound with fingerprint-region C-O and substituted alkyl or vinyl features

General assessment
-
#57632 Initial rank 1 Current rank 1 Library lead match 0.0%
Conclusion
  1. Several leading library candidates are halogenated small molecules, so a halogenated organic direction is consistent with the retrieval pattern.
  2. The top library candidate contains both halogen substitution and C-O bonding, which aligns at a broad level with the strong sample absorptions in the 1099-1243 cm-1 region.
  3. The sample lacks broad high-level evidence for a polymeric material and is more consistent with a relatively small organic compound dominated by fingerprint bands.
Main limitation

The library confidence is low and all reported top similarities are 0.000, which strongly limits the credibility of the named top hit.

Evidence & interpretation
Evidence

Key evidence

Bibliotēkas vadošā atbilstība
2,2,2-TRICHLOROETHYL CHLOROFORMATE #57632 | match 0.0%
Materiāla virziens
small halogenated organic compound with fingerprint-region C-O and substituted alkyl or vinyl features The present FTIR result does not support a secure assignment to the top library hit as a specific compound. The library match is very weak, with all leading candidates at effectively zero similarity and with chemically mixed top hits. The observed spectrum is dominated by fingerprint-region bands at 697, 916, 988, 1099, 1141, 1204, 1234, and 1243 cm-1, which is more safely described as a small halogenated organic material showing C-O-containing fingerprint absorption and substituted alkyl or vinyl-type deformation features. A narrower claim such as 2,2,2-TRICHLOROETHYL CHLOROFORMATE is not well supported because no clear carbonyl band is reported, and no direct reference or related-literature evidence confirms that identity.
Support

Evidence supporting the conclusion

Only sample-relevant statements that support the present conclusion are shown here.

  1. The present FTIR result does not support a secure assignment to the top library hit as a specific compound. The library match is very weak, with all leading candidates at effectively zero similarity and with chemically mixed top hits. The observed spectrum is dominated by fingerprint-region bands at 697, 916, 988, 1099, 1141, 1204, 1234, and 1243 cm-1, which is more safely described as a small halogenated organic material showing C-O-containing fingerprint absorption and substituted alkyl or vinyl-type deformation features. A narrower claim such as 2,2,2-TRICHLOROETHYL CHLOROFORMATE is not well supported because no clear carbonyl band is reported, and no direct reference or related-literature evidence confirms that identity.
  2. Several leading library candidates are halogenated small molecules, so a halogenated organic direction is consistent with the retrieval pattern.
  3. The top library candidate contains both halogen substitution and C-O bonding, which aligns at a broad level with the strong sample absorptions in the 1099-1243 cm-1 region.
  4. The sample lacks broad high-level evidence for a polymeric material and is more consistent with a relatively small organic compound dominated by fingerprint bands.
  5. The nearest library name is 2,2,2-TRICHLOROETHYL CHLOROFORMATE, but the reported similarity is 0.000, so this is not a convincing spectral identification.
  6. The top-15 library list is chemically heterogeneous, including halogenated aliphatics, halogenated aromatics, simple hydrocarbons, and one ester-type compound, which limits confidence in any single narrow structure.
  7. The measured bands are concentrated in the fingerprint region, especially 1099-1243 cm-1, consistent with C-O stretching and/or strong absorptions from halogen-substituted carbon frameworks.
  8. Bands near 916 and 988 cm-1 can be consistent with substituted alkyl or vinyl-type out-of-plane or deformation modes, but on their own they are not specific enough for a unique compound assignment.
  9. The low-wavenumber band near 697 cm-1 is compatible with heavy-atom substitution such as C-Cl or other fingerprint-region skeletal vibrations, but it is not uniquely identifying.
Limitations

Evidence that limits the conclusion

  • The library confidence is low and all reported top similarities are 0.000, which strongly limits the credibility of the named top hit.
  • The top-15 candidate set does not converge on one consistent structure class beyond broad halogenated-organic character.
  • A chloroformate assignment would normally require clear support for a carbonyl-containing functionality, but no such band is listed among the observed peaks.
  • The current peak list is limited to the fingerprint region, so key distinguishing stretches outside this range cannot be assessed.
  • The presence and identity of the halogen cannot be confirmed from FTIR alone from this evidence set.
  • C-O-containing material is plausible, but the exact functionality cannot be distinguished here between possibilities such as ester-like, ether-like, or other oxygenated halogenated organics.
Recommendation

Suggested next verification

  • Re-examine the full FTIR spectrum, especially 1500-1900 cm-1, to determine whether a strong carbonyl band is present; this is critical for testing the chloroformate-like library hit.
  • Inspect the 2800-3100 cm-1 region for C-H stretching and the 3000-3700 cm-1 region for any O-H or N-H absorption to narrow the functional class.
  • If the sample is important to identify, confirm elemental content with GC-MS or LC-MS and, if possible, halogen-specific analysis to determine whether chlorine, fluorine, bromine, or iodine is actually present.
  • Compare against targeted reference spectra of small halogenated oxygenated compounds rather than relying on the current broad low-score library list.
Peak analysis

Detected peaks and interpretation

★ = Literature-supported peak assignment.

Index Characteristic Wavenumber Absorbance Evidence One-line interpretation Citation Confidence
1 · 1141 1.00 - - - -
2 · 1243 0.60 - - - -
3 · 1234 0.39 - - - -
4 · 1099 0.20 - - - -
5 · 1204 0.19 - - - -
6 · 988 0.15 - - - -
7 · 697 0.15 - - - -
8 · 916 0.10 - - - -
Appendix

Sample information and raw spectrum

Original uploaded spectrum for reference and verification.

Baseline correction method: Asymmetric Least Squares Smoothing

The wavelength range for analysis(cm-1): [(650, 4000)]

Raw spectrum without baseline correction or other processing:

Sample spectrum image
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