| SpectraBase Compound ID | 3Xw4du3gydG |
|---|---|
| InChI | InChI=1S/C8H7NO2S2/c1-13-8(12)6-4-2-3-5-7(6)9(10)11/h2-5H,1H3 |
| InChIKey | CNESMTYVOIHURO-UHFFFAOYSA-N |
| Mol Weight | 213.27 g/mol |
| Molecular Formula | C8H7NO2S2 |
| Exact Mass | 212.991821 g/mol |
Vapor Phase (Gas) Infrared Spectrum
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| SpectraBase Spectrum ID | DN1JsQMaUNb |
|---|---|
| Name | 2-Nitrobenzenecarbodithioic acid methyl ester |
| Comments | Computed using SmartSpectra Model v1.42 |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 212.991820815 u |
| Formula | C8H7NO2S2 |
| InChI | InChI=1S/C8H7NO2S2/c1-13-8(12)6-4-2-3-5-7(6)9(10)11/h2-5H,1H3 |
| InChIKey | CNESMTYVOIHURO-UHFFFAOYSA-N |
| Molecular Weight | 213.269 g/mol |
| SMILES | C(C=1C(=CC=CC1)N(=O)=O)(SC)=S |
| Spectrum/Structure Validation Score (Vapor Phase IR) | 0.912821 |