| SpectraBase Compound ID | 3jzGyGfCs2n |
|---|---|
| InChI | InChI=1S/C8H7BrO4/c1-4-2-5(10)7(6(11)3-9)8(12)13-4/h2,10H,3H2,1H3 |
| InChIKey | HRRBHKOPCDYTJT-UHFFFAOYSA-N |
| Mol Weight | 247.04 g/mol |
| Molecular Formula | C8H7BrO4 |
| Exact Mass | 245.952772 g/mol |
Vapor Phase (Gas) Infrared Spectrum
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| SpectraBase Spectrum ID | 7s2DHsN9MAT |
|---|---|
| Name | 3-Bromoacetyl-4-hydroxy-6-methyl-2H-pyran-2-one |
| Comments | Computed using SmartSpectra Model v1.42 |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 245.952771701 u |
| Formula | C8H7BrO4 |
| InChI | InChI=1S/C8H7BrO4/c1-4-2-5(10)7(6(11)3-9)8(12)13-4/h2,10H,3H2,1H3 |
| InChIKey | HRRBHKOPCDYTJT-UHFFFAOYSA-N |
| Molecular Weight | 247.044 g/mol |
| SMILES | C=1(C(OC(=CC1O)C)=O)C(=O)CBr |
| Spectrum/Structure Validation Score (Vapor Phase IR) | 0.839546 |