| SpectraBase Compound ID | HrWPU6XIpCZ |
|---|---|
| InChI | InChI=1S/C8H9NO3S/c1-12-7-5-6(9(10)11)3-4-8(7)13-2/h3-5H,1-2H3 |
| InChIKey | JLUUUVWUQOOLLC-UHFFFAOYSA-N |
| Mol Weight | 199.22 g/mol |
| Molecular Formula | C8H9NO3S |
| Exact Mass | 199.030314 g/mol |
Vapor Phase (Gas) Infrared Spectrum
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| SpectraBase Spectrum ID | 3zDUahdHHml |
|---|---|
| Name | 2-Methylthio-5-nitro anisole |
| Comments | Computed using SmartSpectra Model v1.42 |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 199.030314325 u |
| Formula | C8H9NO3S |
| InChI | InChI=1S/C8H9NO3S/c1-12-7-5-6(9(10)11)3-4-8(7)13-2/h3-5H,1-2H3 |
| InChIKey | JLUUUVWUQOOLLC-UHFFFAOYSA-N |
| SMILES | COC1=CC(N(=O)=O)=CC=C1SC |
| Spectrum/Structure Validation Score (Vapor Phase IR) | 0.917268 |