RESULT PAGE

small organic molecule containing unsaturated and oxygenated functionality, possibly with carbonyl and C–O features

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Result No.: 20250709153224131271380 Owner: publicuser Comments: 0
FTIR Analysis Report

small organic molecule containing unsaturated and oxygenated functionality, possibly with carbonyl and C–O features

Sample & Measurement Parameters

Report No. 20250709153224131271380
Date 2025-07-09 19:35:43
Spectral Range (cm⁻¹) [(650, 3200), (3600, 4000)]
Baseline AsLS baseline correction
Library match 0%

Identification Result

0%

The library top hit is Ethoxyethyne, but the match quality is effectively absent and the broader evidence does not support a firm assignment to that specific compound. The measured spectrum is more consistent with a small organic material showing oxygen-containing functionality and unsaturation, with notable bands in the 1684–1698 cm-1 region and several C–O/C–C fingerprint features near 1024, 1050, and 1203 cm-1. Because no direct reference or related-literature evidence narrows the result, the most chemically supportable conclusion is a broad oxygenated organic direction rather than a specific entity claim

Detailed interpretation

  • Top library match: Ethoxyethyne #266
  • The proposed library entity Ethoxyethyne is not strongly supported because the retrieval similarity is 0.000.
  • A specific assignment to Ethoxyethyne is further limited by the apparent carbonyl-region bands at 1684 and 1698 cm-1, which are not expected as identifying features for that simple ether-alkyne structure.
  • The spectrum cannot presently distinguish whether the higher-wavenumber bands represent O–H, N–H, or unsaturated C–H contributions.
  • The carbonyl-like region near 1684–1698 cm-1 may reflect one component, conjugation, or overlapping bands from a mixture.
  • Because the top library candidates do not share a coherent chemistry and all have negligible similarity, the final conclusion must remain broad.

Recommended next steps: Recollect the FTIR spectrum with improved signal quality and confirm baseline correction, especially in the 1800–1500 cm-1 and 3300–3000 cm-1 regions. Check for a strong band near 2100–2200 cm-1 to test whether an alkyne-containing assignment such as Ethoxyethyne is plausible; its absence would weigh against that candidate. Inspect for a broad O–H envelope versus sharper N–H or =C–H features around 3300–3100 cm-1 to refine the functional-group direction. If available, run complementary GC-MS or LC-MS to determine whether the sample is a single small molecule or a mixture responsible for the overlapping mid-IR features.

Library Comparison

Match group:
Library spectrum will appear here.

Library Search Results — Top 15 Candidates

Rank Match % Compound SMILES Spectrum No. Action
Loading library candidates...

Peak Analysis

★ = Literature-supported assignment
# Wavenumber (cm⁻¹) Absorbance Assignment Citation Assignment status
1 · 1574 1.00 - - -
2 · 1050 0.91 - - -
3 · 1024 0.86 - - -
4 · 755 0.81 - - -
5 · 879 0.72 - - -
6 · 917 0.69 - - -
7 · 956 0.69 - - -
8 · 1341 0.67 - - -
9 · 1373 0.53 - - -
10 · 3228 0.48 - - -
11 · 3138 0.48 - - -
12 · 3235 0.48 - - -
13 · 1203 0.45 - - -
14 · 2963 0.41 - - -
15 · 1684 0.39 - - -
16 · 1698 0.39 - - -
17 · 2682 0.33 - - -
18 · 2768 0.33 - - -
19 · 1416 0.31 - - -
20 · 1448 0.24 - - -

Appendix — Raw Spectrum

Raw sample spectrum
Generated by FTIR.fun — Report #20250709153224131271380 2025-07-09 19:35:43
Discussion

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