| SpectraBase Compound ID | IQEUlcxkDTe |
|---|---|
| InChI | InChI=1S/C10H11NS/c1-8-3-4-10(5-9(8)2)6-11-7-12/h3-5H,6H2,1-2H3 |
| InChIKey | BNOGRVSYSGZCDC-UHFFFAOYSA-N |
| Mol Weight | 177.26 g/mol |
| Molecular Formula | C10H11NS |
| Exact Mass | 177.061221 g/mol |
Vapor Phase (Gas) Infrared Spectrum
Subscribe to view the full spectrum.
The full spectrum can only be viewed using a FREE account.
| SpectraBase Spectrum ID | EBC5cEhfjr5 |
|---|---|
| Name | 3,4-Dimethylbenzyl 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/c1-8-3-4-10(5-9(8)2)6-11-7-12/h3-5H,6H2,1-2H3 |
| InChIKey | BNOGRVSYSGZCDC-UHFFFAOYSA-N |
| Molecular Weight | 177.265 g/mol |
| SMILES | C1(=CC(=C(C=C1)C)C)CN=C=S |
| Spectrum/Structure Validation Score (Vapor Phase IR) | 0.962463 |