RESULT PAGE

Aromatic compound with carbonyl (ester/ketone) and possible sulfate or amide functionalities

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Result No.: 20250825085838036583108 Owner: publicuser Comments: 0
FTIR Analysis Report Low confidence

Aromatic compound with carbonyl (ester/ketone) and possible sulfate or amide functionalities

Sample & Measurement Parameters

Report No. 20250825085838036583108
Date
Spectral Range (cm⁻¹) N/A
Baseline AsLS baseline correction
Library match 21%

Identification Result

21%

The infrared spectrum is consistent with an oxygenated organic material containing aromatic rings, a carbonyl group (ester or ketone), and probable sulfate or amide moieties. The nearest library match is 6-hydroxy-2-phenylchromen-4-one, but the low similarity (15%) prevents a definitive structural assignment, and the evidence points toward a ring‑ and sulfate‑bearing organic system FTIR In-Depth Interpretation was not selected for this task, so this section shows the library-search result only and no deep AI interpretation was run.

Detailed interpretation

  • Top library match: 6-hydroxy-2-phenylchromen-4-one #25302
  • Low‑wavenumber features at 660, 676, 689, and 702 cm‑1 have been assigned in the literature to Ti–O–Ti bonds and metal–oxygen vibrations, suggesting inorganic components (e.g., TiO₂, metal oxides) that are not fully reconciled with a purely organic material.
  • The library match confidence is very low, and the exact molecular identity cannot be determined from the present evidence alone.
  • The precise nature of the sulfate or amide contribution remains ambiguous; the 1654 cm‑1 band, for instance, could arise from amide C=O, aromatic C=C, or carboxylate vibrations, and no definitive sulfate‑specific band is uniquely identified.
  • The broad O–H envelope is partly attributable to moisture, complicating the assessment of structural hydroxyl content.
  • Because the retrieved library candidates encompass diverse compound classes (flavonoid, thiazolidinium salt, styrene‑butadiene), the exact chemical composition cannot be narrowed to a single entity.

Recommended next steps: Perform ¹H/¹³C NMR and mass spectrometry to unambiguously establish the molecular framework and confirm the presence of aromatic protons and carbonyl/amide groups. If sulfate or other sulfur‑containing groups are suspected, ion chromatography or X‑ray photoelectron spectroscopy can provide direct evidence. Should the inorganic signals be significant, further investigation by X‑ray diffraction would clarify the identity of the metal‑oxide phase and distinguish it from the organic matrix.

Library Comparison

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 · 1515 1.00 - - -
2 · 1256 0.99 - - -
3 · 660 0.96 - - -
4 · 1610 0.94 - - -
5 · 676 0.93 - - -
6 · 689 0.89 - - -
7 · 1473 0.88 - - -
8 · 838 0.87 - - -
9 · 1046 0.86 - - -
10 · 1654 0.86 - - -
11 · 1115 0.85 - - -
12 · 1185 0.85 - - -
13 · 774 0.84 - - -
14 · 702 0.81 - - -
15 · 923 0.81 - - -
16 · 2929 0.81 - - -
17 · 2971 0.81 - - -
18 · 723 0.80 - - -
19 · 3350 0.77 - - -
20 · 3038 0.77 - - -
21 · 3391 0.77 - - -
22 · 3321 0.76 - - -
23 · 1735 0.76 - - -
24 · 3149 0.74 - - -
25 · 3488 0.72 - - -
26 · 3616 0.60 - - -
27 · 3644 0.55 - - -
28 · 3686 0.51 - - -

Appendix — Raw Spectrum

Raw sample spectrum
Generated by FTIR.fun — Report #20250825085838036583108
Discussion

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