| SpectraBase Compound ID | wst4YiKqvn |
|---|---|
| InChI | InChI=1S/C7H4N2O2S/c10-9(11)7-4-2-1-3-6(7)8-5-12/h1-4H |
| InChIKey | CBWJHIXSVFDERH-UHFFFAOYSA-N |
| Mol Weight | 180.18 g/mol |
| Molecular Formula | C7H4N2O2S |
| Exact Mass | 179.999349 g/mol |
Vapor Phase (Gas) Infrared Spectrum
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| SpectraBase Spectrum ID | 3WinafcH6b6 |
|---|---|
| Name | 2-Nitrophenyl isothiocyanate |
| Comments | Computed using SmartSpectra Model v1.42 |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 179.999348549 u |
| Formula | C7H4N2O2S |
| InChI | InChI=1S/C7H4N2O2S/c10-9(11)7-4-2-1-3-6(7)8-5-12/h1-4H |
| InChIKey | CBWJHIXSVFDERH-UHFFFAOYSA-N |
| Molecular Weight | 180.181 g/mol |
| SMILES | C1(=C(C=CC=C1)N=C=S)N(=O)=O |
| Spectrum/Structure Validation Score (Vapor Phase IR) | 0.976621 |