| SpectraBase Compound ID | 7zs8MdffbgZ |
|---|---|
| InChI | InChI=1S/C11H13NS/c13-10-12-9-5-4-8-11-6-2-1-3-7-11/h1-3,6-7H,4-5,8-9H2 |
| InChIKey | CCBQOLFAKKAMLD-UHFFFAOYSA-N |
| Mol Weight | 191.29 g/mol |
| Molecular Formula | C11H13NS |
| Exact Mass | 191.076871 g/mol |
Vapor Phase (Gas) Infrared Spectrum
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| SpectraBase Spectrum ID | 5EUqaACrPai |
|---|---|
| Name | (4-Isothiocyanatobutyl)benzene |
| Comments | Computed using SmartSpectra Model v1.42 |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 191.076870597 u |
| Formula | C11H13NS |
| InChI | InChI=1S/C11H13NS/c13-10-12-9-5-4-8-11-6-2-1-3-7-11/h1-3,6-7H,4-5,8-9H2 |
| InChIKey | CCBQOLFAKKAMLD-UHFFFAOYSA-N |
| Molecular Weight | 191.292 g/mol |
| SMILES | C1(=CC=CC=C1)CCCCN=C=S |
| Spectrum/Structure Validation Score (Vapor Phase IR) | 0.906459 |