| SpectraBase Compound ID | FP4IKC8jAjL |
|---|---|
| InChI | InChI=1S/C12H15NS/c14-11-13-10-6-2-5-9-12-7-3-1-4-8-12/h1,3-4,7-8H,2,5-6,9-10H2 |
| InChIKey | XTHYKVRNGUYFOS-UHFFFAOYSA-N |
| Mol Weight | 205.32 g/mol |
| Molecular Formula | C12H15NS |
| Exact Mass | 205.092521 g/mol |
Vapor Phase (Gas) Infrared Spectrum
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| SpectraBase Spectrum ID | 9WBg6Yigf2E |
|---|---|
| Name | (5-Isothiocyanatopentyl)benzene |
| Comments | Computed using SmartSpectra Model v1.42 |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 205.092520661 u |
| Formula | C12H15NS |
| InChI | InChI=1S/C12H15NS/c14-11-13-10-6-2-5-9-12-7-3-1-4-8-12/h1,3-4,7-8H,2,5-6,9-10H2 |
| InChIKey | XTHYKVRNGUYFOS-UHFFFAOYSA-N |
| Molecular Weight | 205.319 g/mol |
| SMILES | C1(=CC=CC=C1)CCCCCN=C=S |
| Spectrum/Structure Validation Score (Vapor Phase IR) | 0.945647 |