| SpectraBase Compound ID | 4Ae6WY8v1ht |
|---|---|
| InChI | InChI=1S/C9H9NS/c1-8-3-2-4-9(5-8)6-10-7-11/h2-5H,6H2,1H3 |
| InChIKey | NUXFAFWRXGFTQJ-UHFFFAOYSA-N |
| Mol Weight | 163.24 g/mol |
| Molecular Formula | C9H9NS |
| Exact Mass | 163.04557 g/mol |
Vapor Phase (Gas) Infrared Spectrum
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| SpectraBase Spectrum ID | E943dD8kWW5 |
|---|---|
| Name | 3-Methylbenzyl isothiocyanate |
| Comments | Computed using SmartSpectra Model v1.42 |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 163.045570468 u |
| Formula | C9H9NS |
| InChI | InChI=1S/C9H9NS/c1-8-3-2-4-9(5-8)6-10-7-11/h2-5H,6H2,1H3 |
| InChIKey | NUXFAFWRXGFTQJ-UHFFFAOYSA-N |
| Molecular Weight | 163.238 g/mol |
| SMILES | C(N=C=S)C1=CC=CC(=C1)C |
| Spectrum/Structure Validation Score (Vapor Phase IR) | 0.888983 |