Dataset

TRANS-1,2-CYCLOHEXANEDICARBOXYLIC ACID; EI-B; MS

This MassBank record with Accession MSBNK-Fac_Eng_Univ_Tokyo-JP009566 contains the MS mass spectrum of TRANS-1,2-CYCLOHEXANEDICARBOXYLIC ACID with the InChIkey QSAWQNUELGIYBC-PHDIDXHHSA-N.

Chemical Information

molecular Image
InChI InChI=1S/C8H12O4/c9-7(10)5-3-1-2-4-6(5)8(11)12/h5-6H,1-4H2,(H,9,10)(H,11,12)/t5-,6-/m1/s1
SMILES OC(=O)C(C1)C(CCC1)C(O)=O
InChI Key QSAWQNUELGIYBC-PHDIDXHHSA-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-nc-sa/4.0
Source https://massbank.eu/MassBank/RecordDisplay?id=MSBNK-Fac_Eng_Univ_Tokyo-JP009566
Version
Author
Maintainer
Language
MetadataPublished 2016-01-19
Related Molecule
  • (1R,2R)-cyclohexane-1,2-dicarboxylic acid
    • Field Value
    Measurement Technique liquid chromatography-mass spectrometry
    Measurement Variables
    Data-Source Molecule ID Data-Source
    T5L rcsb_pdb
    150817 surechembl
    720895 pubchem
    4FG6FM89NA fdasrs
    CHEXAC CCDC
    T5L pdbe
    DTXSID101342826 comptox
    DTXSID801239842 comptox
    Molport-003-926-535 molport
    The data in this table is sourced from UniChem at EBI.