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oxygen- and nitrogen-containing aromatic carbonyl compound

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Result No.: 20250529001556821438356 Owner: publicuser Comments: 0
FTIR Analysis Report

oxygen- and nitrogen-containing aromatic carbonyl compound

Sample & Measurement Parameters

Report No. 20250529001556821438356
Date 2025-05-28 18:47:47
Spectral Range (cm⁻¹) [(650, 4000)]
Baseline AsLS baseline correction
Library match 0%

Identification Result

0%

The library top hit is barium(+2) cation; trifluoromethanesulfonate, but that assignment is not supported strongly enough to make a material-level identification. The measured spectrum is better described, conservatively, as an oxygen- and nitrogen-containing aromatic carbonyl compound. This broader direction is supported by N-H/O-H stretching bands in the 3237-3389 cm-1 region, aromatic C-H near 3032-3088 cm-1, strong carbonyl absorption at 1722, 1678, and 1640 cm-1, aromatic-ring bands at 1577 and 1496 cm-1, and multiple strong C-O/C-N fingerprint features from about 1029 to 1280 cm-1. The retrieval itself is very weak, with all listed library similarities at 0.000 and no direct or related literature evidence narrowing the assignment further

Detailed interpretation

  • Top library match: barium(+2) cation; trifluoromethanesulfonate #47816
  • The library match quality is effectively absent: the top candidate and all other listed candidates have similarity values of 0.000.
  • The Top-15 candidates are chemically diverse, S-O they do not support a narrow single-compound conclusion.
  • The observed spectrum shows substantial N-H/O-H and carbonyl complexity, which makes a specific salt assignment unsafe without stronger corroboration.
  • The current evidence does not distinguish confidently between amide, imide, ester, carboxylic acid, or other conjugated carbonyl subclasses.
  • The N-H/O-H region is present but not specific enough to determine whether the sample contains amine, amide, hydroxyl, or hydrogen-bonded mixtures.
  • Without stronger library agreement or literature confirmation, the exact identity and whether the sample is a discrete compound, salt, or formulated mixture remain uncertain.

Recommended next steps: Re-run FTIR with improved background subtraction and confirm whether the 3237-3389 cm-1 region is broad O-H absorption or sharper N-H stretching. Compare the sample against targeted references for aromatic amides, imides, esters, and sulfonyl-containing aromatic compounds, focusing on the 1722/1678/1640 cm-1 carbonyl pattern and the 1029-1280 cm-1 fingerprint region. Acquire complementary Raman, MS, or NMR data to determine whether the sample is a single aromatic heteroatom-containing compound or a mixture/salt. If triflate or other fluorinated sulfonate salts are suspected, verify independently by checking for fluorine-containing signatures using another method such as elemental analysis, XPS, or 19F NMR.

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 · 1280 1.00 - - -
2 · 1204 0.96 - - -
3 · 1577 0.89 - - -
4 · 1076 0.83 - - -
5 · 1142 0.80 - - -
6 · 1451 0.80 - - -
7 · 1496 0.76 - - -
8 · 1375 0.74 - - -
9 · 1354 0.74 - - -
10 · 1174 0.71 - - -
11 · 1396 0.71 - - -
12 · 1640 0.67 - - -
13 · 1029 0.66 - - -
14 · 996 0.62 - - -
15 · 955 0.58 - - -
16 · 1253 0.57 - - -
17 · 918 0.55 - - -
18 · 1678 0.54 - - -
19 · 780 0.51 - - -
20 · 1722 0.49 - - -
21 · 863 0.49 - - -
22 · 902 0.45 - - -
23 · 843 0.40 - - -
24 · 3389 0.40 - - -
25 · 741 0.40 - - -
26 · 3237 0.29 - - -
27 · 3318 0.26 - - -
28 · 3088 0.20 - - -
29 · 3032 0.19 - - -

Appendix — Raw Spectrum

Raw sample spectrum
Generated by FTIR.fun — Report #20250529001556821438356 2025-05-28 18:47:47
Discussion

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