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organic material containing a carbonyl group and unsaturated nitrile/alkyne-like functionality

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Result No.: 20250803234607385523509 Owner: publicuser Comments: 1
FTIR Analysis Report

organic material containing a carbonyl group and unsaturated nitrile/alkyne-like functionality

Sample & Measurement Parameters

Report No. 20250803234607385523509
Date 2025-08-04 01:46:28
Spectral Range (cm⁻¹) [(650, 4000)]
Baseline AsLS baseline correction
Library match 0%

Identification Result

0%

The ordinary FTIR search does not support a firm compound-level identification for this sample. Although the nearest library entry is 5-phenyl-2-(prop-2-ynylamino)-1,3-oxazol-4-one, the library match quality is effectively absent and no direct or related literature evidence independently confirms that assignment. The measured spectrum is better treated as an organic material showing a strong carbonyl band near 1696 cm-1 together with absorptions in the 2136-2216 cm-1 region consistent with unsaturated triple-bond or nitrile-like functionality, plus multiple C-H stretching bands from an organic backbone

Detailed interpretation

  • Top library match: 5-phenyl-2-(prop-2-ynylamino)-1,3-oxazol-4-one #69
  • The top library hit has 0.000 similarity, and the leading alternative candidates also have 0.000 similarity, S-O the search result does not provide meaningful discriminating support for a specific library compound.
  • No related-literature evidence was recovered to support a specific oxazolone, nitrile rubber, fluorinated aromatic, alcohol, or acid assignment from the mixed Top-15 candidate list.
  • The broad and internally inconsistent Top-15 candidate set limits confidence in any single named compound.
  • The 2136-2216 cm-1 region is not specific enough by itself to distinguish confidently between alkyne, nitrile, or another weak triple-bond-region absorber.
  • The spectrum does not provide sufficient evidence here to confirm the phenyl-substituted oxazolone structure of the library top hit.
  • Possible contributions from atmospheric CO2 or trace contamination cannot be excluded for some higher-wavenumber weak features.
  • Without corroborating reference matches or orthogonal analytical data, the material direction should remain broad.

Recommended next steps: Recollect the FTIR spectrum with careful background subtraction and improved signal quality, paying particular attention to the 2100-2250 cm-1 region and the carbonyl band shape near 1696 cm-1. Check whether the 2216 cm-1 feature persists across replicate measurements; persistence would strengthen a nitrile/alkyne-related interpretation. Acquire ATR and, if possible, transmission FTIR or a higher-resolution repeat to clarify whether the 1696 cm-1 band is a single carbonyl or part of a more complex envelope. Use a complementary method such as Raman, GC-MS, or LC-MS to determine whether the sample is a small organic compound or a more complex formulated material.

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 · 2917 1.00 - - -
2 · 2902 0.87 - - -
3 · 2843 0.78 - - -
4 · 967 0.76 - - -
5 · 2927 0.74 - - -
6 · 2956 0.67 - - -
7 · 1183 0.55 - - -
8 · 2893 0.43 - - -
9 · 1482 0.40 - - -
10 · 1073 0.39 - - -
11 · 1497 0.34 - - -
12 · 2966 0.31 - - -
13 · 2856 0.30 - - -
14 · 1206 0.30 - - -
15 · 2833 0.29 - - -
16 · 1173 0.29 - - -
17 · 1452 0.28 - - -
18 · 3976 0.20 - - -
19 · 1396 0.17 - - -
20 · 893 0.17 - - -
21 · 1316 0.17 - - -
22 · 1302 0.17 - - -
23 · 2296 0.16 - - -
24 · 1247 0.15 - - -
25 · 2136 0.14 - - -
26 · 2517 0.14 - - -
27 · 2392 0.14 - - -
28 · 819 0.14 - - -
29 · 2372 0.13 - - -
30 · 2216 0.13 - - -
31 · 1696 0.13 - - -
32 · 1152 0.12 - - -
33 · 2696 0.11 - - -
34 · 708 0.11 - - -
35 · 2443 0.11 - - -
36 · 3736 0.10 - - -

Appendix — Raw Spectrum

Raw sample spectrum
Generated by FTIR.fun — Report #20250803234607385523509 2025-08-04 01:46:28
Discussion

Comments and follow-up evidence

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