| SpectraBase Compound ID | EfpzDB16JCM |
|---|---|
| InChI | InChI=1S/C12H9NS/c14-9-13-8-11-6-3-5-10-4-1-2-7-12(10)11/h1-7H,8H2 |
| InChIKey | JJMDUNWYBZCIKZ-UHFFFAOYSA-N |
| Mol Weight | 199.27 g/mol |
| Molecular Formula | C12H9NS |
| Exact Mass | 199.04557 g/mol |
Vapor Phase (Gas) Infrared Spectrum
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| SpectraBase Spectrum ID | EFQOfUQUfMe |
|---|---|
| Name | 1-Naphthalenemethyl isothiocyanate |
| Comments | Computed using SmartSpectra Model v1.42 |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 199.045570468 u |
| Formula | C12H9NS |
| InChI | InChI=1S/C12H9NS/c14-9-13-8-11-6-3-5-10-4-1-2-7-12(10)11/h1-7H,8H2 |
| InChIKey | JJMDUNWYBZCIKZ-UHFFFAOYSA-N |
| Molecular Weight | 199.271 g/mol |
| SMILES | C1=2C(=CC=CC2)C(=CC=C1)CN=C=S |
| Spectrum/Structure Validation Score (Vapor Phase IR) | 0.956529 |