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
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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
    145052 ChEBI
    1076-97-7 ACToR
    518687 eMolecules
    SCHEMBL36093 SureChEMBL
    15195034 PubChem: Thomson Pharma
    15177-67-0 ACToR
    20201390 NMRShiftDB
    ZINC000003848696 ZINC
    DTXSID2038788 EPA CompTox Dashboard
    MCULE-5359978773 Mcule
    CHEMBL3187151 ChEMBL
    J70.184J Nikkaji
    CB9128589 ChemicalBook
    14106 PubChem
    The data in this table is sourced from UniChem at EBI.