| SpectraBase Compound ID | 3MdxIAgVOgT |
|---|---|
| InChI | InChI=1S/C12H15NOS2/c1-9(13-8-15)6-10-4-5-11(14-2)12(7-10)16-3/h4-5,7,9H,6H2,1-3H3 |
| InChIKey | CBUWXMOXGPLQSH-UHFFFAOYSA-N |
| Mol Weight | 253.38 g/mol |
| Molecular Formula | C12H15NOS2 |
| Exact Mass | 253.059506 g/mol |
Vapor Phase (Gas) Infrared Spectrum
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| SpectraBase Spectrum ID | 7u01IJOHzqq |
|---|---|
| Name | 3-mt-4-ma Isothiocyanate |
| Comments | Computed using SmartSpectra Model v1.42 |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 253.059506454 u |
| Formula | C12H15NOS2 |
| InChI | InChI=1S/C12H15NOS2/c1-9(13-8-15)6-10-4-5-11(14-2)12(7-10)16-3/h4-5,7,9H,6H2,1-3H3 |
| InChIKey | CBUWXMOXGPLQSH-UHFFFAOYSA-N |
| Molecular Weight | 253.378 g/mol |
| SMILES | C1(=CC(=C(C=C1)OC)SC)CC(N=C=S)C |
| Spectrum/Structure Validation Score (Vapor Phase IR) | 0.844522 |