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Acetylenedicarboxylic acid
SpectraBase Compound ID CzNEeLrpsIk
InChI InChI=1S/C4H2O4/c5-3(6)1-2-4(7)8/h(H,5,6)(H,7,8)
InChIKey YTIVTFGABIZHHX-UHFFFAOYSA-N
Mol Weight 114.06 g/mol
Molecular Formula C4H2O4
Exact Mass 113.995309 g/mol

13C Nuclear Magnetic Resonance (NMR) Spectrum

13C Nuclear Magnetic Resonance (NMR) Spectrum

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SpectraBase Spectrum ID 4SQoUOBVvmC
Name Acetylenedicarboxylic acid
Acquisition Mode SIMULTANEOUS
CAS Registry Number 928-04-1
ChEBI ID 30781
Comments 100 mM Acetylenedicarboxylic acid - Sigma-Aldrich; Solvent D2O; Buffer sodium phosphate; Cytocide sodium azid; Reference DSS; pH 7.4, temperature 298 K
Copyright Database Compilation Copyright © 2021-2024 John Wiley & Sons, Inc. All Rights Reserved.
Data Source Madison Metabolomics Consortium
Formula C4H2O4
IUPAC Name but-2-ynedioic acid
InChI InChI=1S/C4H2O4/c5-3(6)1-2-4(7)8/h(H,5,6)(H,7,8)
InChIKey YTIVTFGABIZHHX-UHFFFAOYSA-N
KEGG Compound ID C03248
KEGG Pathways PATH: ko00620 Pyruvate metabolism
PubChem Compound ID 371
SMILES C(#CC(=O)O)C(=O)O
Source File Reference bmse000416