| SpectraBase Compound ID | 4MLRTz2PBvN |
|---|---|
| InChI | InChI=1S/C10H11NO2S/c1-12-9-4-3-8(6-11-7-14)5-10(9)13-2/h3-5H,6H2,1-2H3 |
| InChIKey | MTKPIGBIMQONMN-UHFFFAOYSA-N |
| Mol Weight | 209.26 g/mol |
| Molecular Formula | C10H11NO2S |
| Exact Mass | 209.05105 g/mol |
Vapor Phase (Gas) Infrared Spectrum
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| SpectraBase Spectrum ID | Jl5gJo0APCB |
|---|---|
| Name | 3,4-Dimethoxybenzyl isothiocyanate |
| Comments | Computed using SmartSpectra Model v1.42 |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 209.051049770 u |
| Formula | C10H11NO2S |
| InChI | InChI=1S/C10H11NO2S/c1-12-9-4-3-8(6-11-7-14)5-10(9)13-2/h3-5H,6H2,1-2H3 |
| InChIKey | MTKPIGBIMQONMN-UHFFFAOYSA-N |
| Molecular Weight | 209.263 g/mol |
| SMILES | C1=C(C=C(C(=C1)OC)OC)CN=C=S |
| Spectrum/Structure Validation Score (Vapor Phase IR) | 0.981349 |