| SpectraBase Compound ID | 2lV4XfYL5o5 |
|---|---|
| InChI | InChI=1S/C9H7Cl2NS/c10-9(11,7-12)13-6-8-4-2-1-3-5-8/h1-5H,6H2 |
| InChIKey | PYYDHGAXJRWHKZ-UHFFFAOYSA-N |
| Mol Weight | 232.13 g/mol |
| Molecular Formula | C9H7Cl2NS |
| Exact Mass | 230.967626 g/mol |
Vapor Phase (Gas) Infrared Spectrum
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| SpectraBase Spectrum ID | 7VUTIlVHBv2 |
|---|---|
| Name | 2-(Benzylthio)-2,2-dichloroacetonitrile |
| Comments | Computed using SmartSpectra Model v1.42 |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 230.967625803 u |
| Formula | C9H7Cl2NS |
| InChI | InChI=1S/C9H7Cl2NS/c10-9(11,7-12)13-6-8-4-2-1-3-5-8/h1-5H,6H2 |
| InChIKey | PYYDHGAXJRWHKZ-UHFFFAOYSA-N |
| SMILES | C(C#N)(SCC=1C=CC=CC1)(Cl)Cl |
| Spectrum/Structure Validation Score (Vapor Phase IR) | 0.9675 |