| SpectraBase Compound ID | 90MKlzQSfSH |
|---|---|
| InChI | InChI=1S/C10H11NS/c1-9-2-4-10(5-3-9)6-7-11-8-12/h2-5H,6-7H2,1H3 |
| InChIKey | GLZKGBMKYHSHAI-UHFFFAOYSA-N |
| Mol Weight | 177.26 g/mol |
| Molecular Formula | C10H11NS |
| Exact Mass | 177.061221 g/mol |
Vapor Phase (Gas) Infrared Spectrum
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| SpectraBase Spectrum ID | 8bvdEOgQ3Gd |
|---|---|
| Name | 4-Methylphenethyl isothiocyanate |
| Comments | Computed using SmartSpectra Model v1.42 |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 177.061220532 u |
| Formula | C10H11NS |
| InChI | InChI=1S/C10H11NS/c1-9-2-4-10(5-3-9)6-7-11-8-12/h2-5H,6-7H2,1H3 |
| InChIKey | GLZKGBMKYHSHAI-UHFFFAOYSA-N |
| Molecular Weight | 177.265 g/mol |
| SMILES | C(N=C=S)CC1=CC=C(C)C=C1 |
| Spectrum/Structure Validation Score (Vapor Phase IR) | 0.979763 |