SpectraBase Compound ID | 3k0m4sKuDe |
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InChI | InChI=1S/C9H13BrO3/c1-4-6-9(10,7(3)11)8(12)13-5-2/h4H,1,5-6H2,2-3H3 |
InChIKey | XNVWOKKZZGZDQR-UHFFFAOYSA-N |
Mol Weight | 249.1 g/mol |
Molecular Formula | C9H13BrO3 |
Exact Mass | 248.004807 g/mol |
SpectraBase Spectrum ID | I0Nez6TVVzx |
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Name | 2-Acetyl-2-bromo-4-pentenoic acid ethyl ester |
Comments | Computed using SmartSpectra Model v1.42 |
Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
Exact Mass | 248.004807276 u |
Formula | C9H13BrO3 |
InChI | InChI=1S/C9H13BrO3/c1-4-6-9(10,7(3)11)8(12)13-5-2/h4H,1,5-6H2,2-3H3 |
InChIKey | XNVWOKKZZGZDQR-UHFFFAOYSA-N |
Molecular Weight | 249.104 g/mol |
SMILES | C(C(=O)OCC)(C(=O)C)(Br)CC=C |
Spectrum/Structure Validation Score (Vapor Phase IR) | 0.833531 |