| SpectraBase Compound ID | 5mO9TCc6dhk |
|---|---|
| InChI | InChI=1S/C7H7NO3S/c1-12(11)7-4-2-3-6(5-7)8(9)10/h2-5H,1H3 |
| InChIKey | ARRRUECVLDIJAY-UHFFFAOYSA-N |
| Mol Weight | 185.2 g/mol |
| Molecular Formula | C7H7NO3S |
| Exact Mass | 185.014664 g/mol |
Vapor Phase (Gas) Infrared Spectrum
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| SpectraBase Spectrum ID | KD0GBUOSA4b |
|---|---|
| Name | 1-(Methylsulfinyl)-3-nitrobenzene |
| Comments | Computed using SmartSpectra Model v1.42 |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 185.014664260 u |
| Formula | C7H7NO3S |
| InChI | InChI=1S/C7H7NO3S/c1-12(11)7-4-2-3-6(5-7)8(9)10/h2-5H,1H3 |
| InChIKey | ARRRUECVLDIJAY-UHFFFAOYSA-N |
| Molecular Weight | 185.197 g/mol |
| SMILES | C1(N(=O)=O)=CC(S(=O)C)=CC=C1 |
| Spectrum/Structure Validation Score (Vapor Phase IR) | 0.892144 |