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aromatic carbonyl-containing organic compound, likely with imide- or acyl-substituted aromatic character

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결과 번호: 20250404171732621369580 소유자: publicuser 댓글: 0
  • Translating report into 한국어. English is shown for now.
FTIR ANALYSIS REPORT

FTIR Spectrum Analysis Report

No.: 20250404171732621369580 Date: 2025-04-04 15:19:58 Reported by: FTIR.fun Contact: [email protected]

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Top15

Similarity-ranked Top-15 library comparison

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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

aromatic carbonyl-containing organic compound, likely with imide- or acyl-substituted aromatic character

General assessment
-
#7574 Initial rank 1 Current rank 1 Library lead match 0.0%
Conclusion
  1. Observed bands at 1481, 1518, and 1577 cm-1 support an aromatic ring environment.
  2. Observed bands at 1772 and 1684 cm-1 support the presence of carbonyl functionality, potentially more than one carbonyl environment.
  3. The fingerprint region from 1007 to 1327 cm-1 is compatible with substituted aromatic carbonyl-containing organics.
Main limitation

The library match quality is very weak: all listed similarities are 0.000, so the top hit is not a reliable identification by itself.

Evidence & interpretation
Evidence

Key evidence

라이브러리 최우선 일치
BENZOYL CYANIDE #7574 | match 0.0%
재료 방향
aromatic carbonyl-containing organic compound, likely with imide- or acyl-substituted aromatic character The library top hit is BENZOYL CYANIDE, but the search confidence is effectively zero and the broader evidence does not support a firm compound-level assignment. The sample is more safely described as an aromatic carbonyl-containing organic material. The band pattern includes aromatic-region features and strong carbonyl absorption, with two high-frequency carbonyl bands at 1772 and 1684 cm-1 that are more consistent with an imide-, anhydride-, or otherwise strongly conjugated/acyl-substituted aromatic system than with benzoyl cyanide alone.
Support

Evidence supporting the conclusion

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

  1. The library top hit is BENZOYL CYANIDE, but the search confidence is effectively zero and the broader evidence does not support a firm compound-level assignment. The sample is more safely described as an aromatic carbonyl-containing organic material. The band pattern includes aromatic-region features and strong carbonyl absorption, with two high-frequency carbonyl bands at 1772 and 1684 cm-1 that are more consistent with an imide-, anhydride-, or otherwise strongly conjugated/acyl-substituted aromatic system than with benzoyl cyanide alone.
  2. Observed bands at 1481, 1518, and 1577 cm-1 support an aromatic ring environment.
  3. Observed bands at 1772 and 1684 cm-1 support the presence of carbonyl functionality, potentially more than one carbonyl environment.
  4. The fingerprint region from 1007 to 1327 cm-1 is compatible with substituted aromatic carbonyl-containing organics.
  5. The library pattern, although weak, repeatedly includes aromatic and carbonyl-bearing molecules among leading candidates.
  6. Aromatic substitution is supported by multiple bands in the 656-896 cm-1 region together with ring-region absorptions at 1481, 1518, and 1577 cm-1.
  7. Strong carbonyl-containing functionality is indicated by absorptions at 1772 and 1684 cm-1.
  8. Bands at 2915 and 2968 cm-1 indicate aliphatic C-H stretching, so the sample is not purely an unsubstituted aromatic carbonyl compound.
  9. The Top-15 library set is chemically mixed, but many candidates share aromatic rings and carbonyl-containing functionality, which is broadly consistent with the observed spectrum.
  10. The specific top candidate, BENZOYL CYANIDE, would usually require support for a nitrile feature, but no clear band near the expected nitrile stretching region is present in the reported peak list.
Limitations

Evidence that limits the conclusion

  • The library match quality is very weak: all listed similarities are 0.000, so the top hit is not a reliable identification by itself.
  • BENZOYL CYANIDE is not securely supported because the peak list does not show a clear nitrile stretching band in the usual 2210-2260 cm-1 region.
  • The pair of carbonyl bands at 1772 and 1684 cm-1 is not a clean fit for a simple aryl ketone nitrile and points toward a broader carbonyl-containing aromatic class instead.
  • The present evidence supports chemical direction better than exact identity.
  • The carbonyl pattern could reflect an imide, anhydride, or another conjugated acyl-substituted aromatic structure, but the available FTIR evidence is not sufficient to distinguish among these possibilities confidently.
  • Because no direct literature match was recovered, the exact role of nitrogen-containing functionality remains uncertain.
Recommendation

Suggested next verification

  • Re-examine the full spectrum specifically for any weak or obscured band in the 2210-2260 cm-1 region to test the benzoyl cyanide possibility.
  • Check whether the 1772 and 1684 cm-1 bands are both true sample absorptions and not artifacts; their persistence would favor an imide- or anhydride-like assignment over benzoyl cyanide.
  • Acquire complementary Raman, GC-MS, or LC-MS data if the sample is molecular and extractable; these methods would quickly distinguish a nitrile-containing aryl ketone from an imide-like aromatic compound.
  • If additional FTIR collection is possible, obtain higher-quality baseline-corrected data and inspect the 3100-2800 cm-1 and 1850-1600 cm-1 regions for clearer aromatic C-H and carbonyl-shape information.
Peak analysis

Detected peaks and interpretation

★ = Literature-supported peak assignment.

Index Characteristic Wavenumber Absorbance Evidence One-line interpretation Citation Confidence
1 · 1772 1.00 - - - -
2 · 1577 0.98 - - - -
3 · 1247 0.94 - - - -
4 · 656 0.81 - - - -
5 · 1394 0.77 - - - -
6 · 1310 0.76 - - - -
7 · 1684 0.76 - - - -
8 · 1481 0.75 - - - -
9 · 1377 0.71 - - - -
10 · 1119 0.69 - - - -
11 · 1281 0.67 - - - -
12 · 732 0.66 - - - -
13 · 694 0.64 - - - -
14 · 767 0.64 - - - -
15 · 1143 0.62 - - - -
16 · 1518 0.61 - - - -
17 · 1449 0.59 - - - -
18 · 1327 0.59 - - - -
19 · 1217 0.55 - - - -
20 · 787 0.55 - - - -
21 · 837 0.54 - - - -
22 · 847 0.54 - - - -
23 · 1075 0.53 - - - -
24 · 1019 0.52 - - - -
25 · 806 0.51 - - - -
26 · 1007 0.50 - - - -
27 · 1192 0.50 - - - -
28 · 1177 0.46 - - - -
29 · 1360 0.45 - - - -
30 · 1041 0.37 - - - -
31 · 985 0.37 - - - -
32 · 2968 0.34 - - - -
33 · 2915 0.30 - - - -
34 · 872 0.29 - - - -
35 · 896 0.29 - - - -
36 · 921 0.25 - - - -
37 · 955 0.21 - - - -
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
토론

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