| SpectraBase Compound ID | 2fXCND9QX4i |
|---|---|
| InChI | InChI=1S/C9H9NS/c1-7-3-4-8(2)9(5-7)10-6-11/h3-5H,1-2H3 |
| InChIKey | RCBXZRJVMSWGAO-UHFFFAOYSA-N |
| Mol Weight | 163.24 g/mol |
| Molecular Formula | C9H9NS |
| Exact Mass | 163.04557 g/mol |
Vapor Phase (Gas) Infrared Spectrum
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| SpectraBase Spectrum ID | 1dvIDbCJiCE |
|---|---|
| Name | 2,5-Dimethylphenyl isothiocyanate |
| Comments | Computed using SmartSpectra Model v1.42 |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 163.045570468 u |
| Formula | C9H9NS |
| InChI | InChI=1S/C9H9NS/c1-7-3-4-8(2)9(5-7)10-6-11/h3-5H,1-2H3 |
| InChIKey | RCBXZRJVMSWGAO-UHFFFAOYSA-N |
| Molecular Weight | 163.238 g/mol |
| SMILES | C1=C(C(=CC=C1C)C)N=C=S |
| Spectrum/Structure Validation Score (Vapor Phase IR) | 0.955292 |