| SpectraBase Compound ID | 6BGqPEbd6mE |
|---|---|
| InChI | InChI=1S/C9H9NS/c1-8(10-7-11)9-5-3-2-4-6-9/h2-6,8H,1H3 |
| InChIKey | QQCJPTVZIZVKEZ-UHFFFAOYSA-N |
| Mol Weight | 163.24 g/mol |
| Molecular Formula | C9H9NS |
| Exact Mass | 163.04557 g/mol |
Raman Spectrum
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| SpectraBase Spectrum ID | 82bwPmp7Qoi |
|---|---|
| Name | Isothiocyanic acid, alpha-methylbenzyl ester |
| 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(10-7-11)9-5-3-2-4-6-9/h2-6,8H,1H3 |
| InChIKey | QQCJPTVZIZVKEZ-UHFFFAOYSA-N |
| Molecular Weight | 163.238 g/mol |
| SMILES | C=1C(=CC=CC1)C(N=C=S)C |
| Spectrum/Structure Validation Score (Raman) | 0.881703 |