| SpectraBase Compound ID | DUBN4gGnOHe |
|---|---|
| InChI | InChI=1S/C14H12ClNOS/c1-9-2-5-11(6-3-9)18-14(17)12-7-4-10(15)8-13(12)16/h2-8H,16H2,1H3 |
| InChIKey | GXKAVFJLNNAWDV-UHFFFAOYSA-N |
| Mol Weight | 277.77 g/mol |
| Molecular Formula | C14H12ClNOS |
| Exact Mass | 277.032813 g/mol |
Vapor Phase (Gas) Infrared Spectrum
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| SpectraBase Spectrum ID | 3Wtb0ozdF8O |
|---|---|
| Name | S-p-Tolyl 2-amino-4-chlorobenzothioate |
| Comments | Computed using SmartSpectra Model v1.42 |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 277.032812883 u |
| Formula | C14H12ClNOS |
| InChI | InChI=1S/C14H12ClNOS/c1-9-2-5-11(6-3-9)18-14(17)12-7-4-10(15)8-13(12)16/h2-8H,16H2,1H3 |
| InChIKey | GXKAVFJLNNAWDV-UHFFFAOYSA-N |
| SMILES | C1(C(SC2=CC=C(C=C2)C)=O)=C(C=C(C=C1)Cl)N |
| Spectrum/Structure Validation Score (Vapor Phase IR) | 0.925523 |