| SpectraBase Compound ID | 3oYdd9DyWuq |
|---|---|
| InChI | InChI=1S/C9H9NS/c1-7-4-3-5-8(2)9(7)10-6-11/h3-5H,1-2H3 |
| InChIKey | UULUECCNPPJFBU-UHFFFAOYSA-N |
| Mol Weight | 163.24 g/mol |
| Molecular Formula | C9H9NS |
| Exact Mass | 163.04557 g/mol |
Vapor Phase (Gas) Infrared Spectrum
View the Full Spectrum for FREE!
The full spectrum can only be viewed using a FREE account.
| SpectraBase Spectrum ID | DMqc1iPKA7H |
|---|---|
| Name | 2,6-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/c1-7-4-3-5-8(2)9(7)10-6-11/h3-5H,1-2H3 |
| InChIKey | UULUECCNPPJFBU-UHFFFAOYSA-N |
| Molecular Weight | 163.238 g/mol |
| SMILES | C1(N=C=S)=C(C=CC=C1C)C |
| Spectrum/Structure Validation Score (Vapor Phase IR) | 0.947457 |