| SpectraBase Compound ID | HuGIPDYUnPK |
|---|---|
| InChI | InChI=1S/C9H9NOS/c1-11-9-4-2-3-8(5-9)6-10-7-12/h2-5H,6H2,1H3 |
| InChIKey | SSSDJJXWAVRNCM-UHFFFAOYSA-N |
| Mol Weight | 179.24 g/mol |
| Molecular Formula | C9H9NOS |
| Exact Mass | 179.040485 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 | 6lxMqFJLtF5 |
|---|---|
| Name | m-Methoxybenzylisothiocyanate |
| Comments | Computed using SmartSpectra Model v1.42 |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 179.040485087 u |
| Formula | C9H9NOS |
| InChI | InChI=1S/C9H9NOS/c1-11-9-4-2-3-8(5-9)6-10-7-12/h2-5H,6H2,1H3 |
| InChIKey | SSSDJJXWAVRNCM-UHFFFAOYSA-N |
| Molecular Weight | 179.237 g/mol |
| SMILES | C1(=CC(=CC=C1)OC)CN=C=S |
| Spectrum/Structure Validation Score (Vapor Phase IR) | 0.867476 |