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4-Bromo-4-methyl-5-oxo-tetrahydro-furan-2-carboxylic acid

View entire compound with spectra: 1 FTIR, and 2 MS (GC)

4-Bromo-4-methyl-5-oxo-tetrahydro-furan-2-carboxylic acid
SpectraBase Compound ID KfqsquAupeh
InChI InChI=1S/C6H7BrO4/c1-6(7)2-3(4(8)9)11-5(6)10/h3H,2H2,1H3,(H,8,9)
InChIKey RDVKLMQSXBWDHV-UHFFFAOYSA-N
Mol Weight 223.02 g/mol
Molecular Formula C6H7BrO4
Exact Mass 221.952772 g/mol

Vapor Phase (Gas) Infrared Spectrum

Vapor Phase (Gas) Infrared Spectrum

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SpectraBase Spectrum ID 5RPQu5e7OxT
Name 4-Bromo-4-methyl-5-oxo-tetrahydro-furan-2-carboxylic acid
Comments Computed using SmartSpectra Model v1.42
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 221.952771701 u
Formula C6H7BrO4
InChI InChI=1S/C6H7BrO4/c1-6(7)2-3(4(8)9)11-5(6)10/h3H,2H2,1H3,(H,8,9)
InChIKey RDVKLMQSXBWDHV-UHFFFAOYSA-N
Molecular Weight 223.022 g/mol
SMILES C(=O)(C1OC(=O)C(C1)(C)Br)O
Spectrum/Structure Validation Score (Vapor Phase IR) 0.904849