| SpectraBase Spectrum ID |
BfKpoTI8W9b |
| Name |
cis-3-Chloroacrylic acid |
| Acquisition Mode |
SIMULTANEOUS |
| CAS Registry Number |
1609-93-4; 2345-61-1 |
| Comments |
100 mM cis-3-chloroacrylic acid - Sigma-Aldrich; Solvent D2O; Buffer sodium phosphate; Cytocide sodium azide; 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 |
C3 H3 Cl O2 |
| IUPAC Name |
(Z)-3-chloroprop-2-enoic acid; (Z)-3-chloroacrylic acid |
| InChI |
InChI=1S/C3H3ClO2/c4-2-1-3(5)6/h1-2H,(H,5,6)/b2-1- |
| InChIKey |
MHMUCYJKZUZMNJ-UPHRSURJSA-N |
| KEGG Compound ID |
C06615 |
| KEGG Pathways |
PATH: ko00641 3-Chloroacrylic acid degradation |
| PubChem Compound ID |
643794 |
| SMILES |
C(=CCl)C(=O)O |
| Source File Reference |
bmse000368 |
