Dataset

1,4-Cyclohexanedicarboxylic acid; LC-ESI-QFT; MS2; CE: 15%; R=15000; [M+H]+

This MassBank record with Accession MSBNK-Eawag-EQ01108101 contains the MS2 mass spectrum of 1,4-Cyclohexanedicarboxylic acid with the InChIkey PXGZQGDTEZPERC-UHFFFAOYSA-N.

Chemical Information

molecular Image
InChI InChI=1S/C8H12O4/c9-7(10)5-1-2-6(4-3-5)8(11)12/h5-6H,1-4H2,(H,9,10)(H,11,12)
SMILES OC(=O)C1CCC(CC1)C(O)=O
InChI Key PXGZQGDTEZPERC-UHFFFAOYSA-N
Molecular Formula C8H12O4
Exact Mass 172.074 g/mol

Data and Resources

Metadata Information

Field Value
DOI
License URL https://creativecommons.org/licenses/by-sa/4.0
Source https://massbank.eu/MassBank/RecordDisplay?id=MSBNK-Eawag-EQ01108101
Version
Author
Maintainer
Language
MetadataPublished 2024-06-14
Related Molecule
  • cyclohexane-1,4-dicarboxylic acid
    • Field Value
    Measurement Technique liquid chromatography-mass spectrometry
    Measurement Variables
    Data-Source Molecule ID Data-Source
    CHEBI:145052 chebi
    CHEMBL3187151 chembl
    36093 surechembl
    14106 pubchem
    Molport-002-501-932 molport
    The data in this table is sourced from UniChem at EBI.