RESULT PAGE
Aromatic nitrogen-sulfur heterocycle with methyl substituents (e.g., benzothiazole or imidazolate frameworks)
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FTIR Analysis Report
Low confidence
Aromatic nitrogen-sulfur heterocycle with methyl substituents (e.g., benzothiazole or imidazolate frameworks)
Sample & Measurement Parameters
Report No.
20260519164839305733928
Date
Spectral Range (cm⁻¹)
N/A
Baseline
AsLS baseline correction
Library match
63%
Identification Result
63%The spectrum is consistent with an aromatic heterocyclic compound containing nitrogen and sulfur and bearing methyl groups, potentially a benzothiazole derivative or an imidazolate-based material such as ZIF-8. The low library similarity (0.579) precludes a definitive identification 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: 2-(1,3-benzothiazol-2-yldisulfanyl)-1,3-benzothiazole #114945
- The direct reference assignment of 758 cm⁻¹ to CF₂ bending [6] is inconsistent with the proposed heterocyclic direction and likely originates from an unrelated material system (PVDF), not applicable to this sample.
- The library best match (2-(1,3-benzothiazol-2-yldisulfanyl)-1,3-benzothiazole, score 0.579) lacks methyl groups, yet the sample exhibits strong methyl bands, suggesting either a different aryl-methyl substitution pattern or the presence of a mixture. The exact molecular structure cannot be resolved from FTIR alone.
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 | · | 1145 | 1.00 | - | - | - |
| 2 | · | 758 | 0.66 | - | - | - |
| 3 | · | 1309 | 0.40 | - | - | - |
| 4 | · | 693 | 0.37 | - | - | - |
| 5 | · | 993 | 0.35 | - | - | - |
| 6 | · | 1423 | 0.31 | - | - | - |
| 7 | · | 1179 | 0.27 | - | - | - |
| 8 | · | 1381 | 0.12 | - | - | - |
| 9 | · | 953 | 0.11 | - | - | - |
| 10 | · | 1582 | 0.11 | - | - | - |
| 11 | · | 1509 | 0.05 | - | - | - |
| 12 | · | 3133 | 0.04 | - | - | - |
| 13 | · | 1667 | 0.04 | - | - | - |
| 14 | · | 2928 | 0.04 | - | - | - |
| 15 | · | 836 | 0.03 | - | - | - |
Appendix — Raw Spectrum
Discussion
Comments and follow-up evidence
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