| SpectraBase Compound ID | EmV8gi4RGaq |
|---|---|
| InChI | InChI=1S/C7H3BrO3S/c8-5-3(9)1-2-4-6(5)12-7(10)11-4/h1-2,9H |
| InChIKey | BBGJGJXFWBVTQG-UHFFFAOYSA-N |
| Mol Weight | 247.06 g/mol |
| Molecular Formula | C7H3BrO3S |
| Exact Mass | 245.898628 g/mol |
Vapor Phase (Gas) Infrared Spectrum
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| SpectraBase Spectrum ID | J9ZsK534LdL |
|---|---|
| Name | 1,3-Benzoxathiol-2-one, 4-bromo-5-hydroxy- |
| Comments | Computed using SmartSpectra Model v1.42 |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 245.898628128 u |
| Formula | C7H3BrO3S |
| InChI | InChI=1S/C7H3BrO3S/c8-5-3(9)1-2-4-6(5)12-7(10)11-4/h1-2,9H |
| InChIKey | BBGJGJXFWBVTQG-UHFFFAOYSA-N |
| Molecular Weight | 247.062 g/mol |
| SMILES | C=12SC(=O)OC2=CC=C(C1Br)O |
| Spectrum/Structure Validation Score (Vapor Phase IR) | 0.917825 |