| SpectraBase Compound ID | 1YZA7UDcCJn |
|---|---|
| InChI | InChI=1S/C8H7NO4S/c1-14-7-3-2-5(8(10)11)4-6(7)9(12)13/h2-4H,1H3,(H,10,11) |
| InChIKey | BPZVSOOQLVSCDF-UHFFFAOYSA-N |
| Mol Weight | 213.21 g/mol |
| Molecular Formula | C8H7NO4S |
| Exact Mass | 213.009579 g/mol |
Raman Spectrum
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| SpectraBase Spectrum ID | 2PTmxwfJA3 |
|---|---|
| Name | 4-(Methylthio)-3-nitrobenzoic acid |
| Comments | Computed using SmartSpectra Model v1.42 |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 213.009578879 u |
| Formula | C8H7NO4S |
| InChI | InChI=1S/C8H7NO4S/c1-14-7-3-2-5(8(10)11)4-6(7)9(12)13/h2-4H,1H3,(H,10,11) |
| InChIKey | BPZVSOOQLVSCDF-UHFFFAOYSA-N |
| Molecular Weight | 213.207 g/mol |
| SMILES | OC(C1=CC(=C(C=C1)SC)N(=O)=O)=O |
| Spectrum/Structure Validation Score (Raman) | 0.83613 |