| SpectraBase Compound ID | 88cbUX129l4 |
|---|---|
| InChI | InChI=1S/C7H9BrO4/c1-5(9)12-6(4-8)3-7(10)11-2/h3H,4H2,1-2H3/b6-3+ |
| InChIKey | XWZOSTVSZQIUNK-ZZXKWVIFSA-N |
| Mol Weight | 237.05 g/mol |
| Molecular Formula | C7H9BrO4 |
| Exact Mass | 235.968422 g/mol |
Vapor Phase (Gas) Infrared Spectrum
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| SpectraBase Spectrum ID | LCXBUPZmHeM |
|---|---|
| Name | 3-Acetoxy-4-bromo-but-2-enoic acid, methyl ester |
| Comments | Computed using SmartSpectra Model v1.42 |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 235.968421766 u |
| Formula | C7H9BrO4 |
| InChI | InChI=1S/C7H9BrO4/c1-5(9)12-6(4-8)3-7(10)11-2/h3H,4H2,1-2H3/b6-3+ |
| InChIKey | XWZOSTVSZQIUNK-ZZXKWVIFSA-N |
| Molecular Weight | 237.049 g/mol |
| SMILES | CC(=O)O\C(CBr)=C/C(=O)OC |
| Spectrum/Structure Validation Score (Vapor Phase IR) | 0.947242 |