| SpectraBase Compound ID | LKswUFPPMLo |
|---|---|
| InChI | InChI=1S/C8H6N2O3S/c1-13-8-3-2-6(10(11)12)4-7(8)9-5-14/h2-4H,1H3 |
| InChIKey | QVOHAYVRNBCJDV-UHFFFAOYSA-N |
| Mol Weight | 210.21 g/mol |
| Molecular Formula | C8H6N2O3S |
| Exact Mass | 210.009913 g/mol |
Vapor Phase (Gas) Infrared Spectrum
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| SpectraBase Spectrum ID | 2jJk8TVWJIV |
|---|---|
| Name | 2-Methoxy-5-nitrophenylisothiocyanate |
| Comments | Computed using SmartSpectra Model v1.42 |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 210.009913232 u |
| Formula | C8H6N2O3S |
| InChI | InChI=1S/C8H6N2O3S/c1-13-8-3-2-6(10(11)12)4-7(8)9-5-14/h2-4H,1H3 |
| InChIKey | QVOHAYVRNBCJDV-UHFFFAOYSA-N |
| Molecular Weight | 210.207 g/mol |
| SMILES | C1(N=C=S)=CC(=CC=C1OC)N(=O)=O |
| Spectrum/Structure Validation Score (Vapor Phase IR) | 0.928026 |