Dataset

TRANS-1,2-CYCLOHEXANEDIOL; EI-B; MS

This MassBank record with Accession MSBNK-Fac_Eng_Univ_Tokyo-JP008880 contains the MS mass spectrum of TRANS-1,2-CYCLOHEXANEDIOL with the InChIkey PFURGBBHAOXLIO-PHDIDXHHSA-N.

Chemical Information

molecular Image
InChI InChI=1S/C6H12O2/c7-5-3-1-2-4-6(5)8/h5-8H,1-4H2/t5-,6-/m1/s1
SMILES OC(C1)C(O)CCC1
InChI Key PFURGBBHAOXLIO-PHDIDXHHSA-N
Molecular Formula C6H12O2
Exact Mass 116.084 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-JP008880
Version
Author
Maintainer
Language
MetadataPublished 2016-01-19
Related Molecule
  • (1R,2R)-cyclohexane-1,2-diol
    • Field Value
    Measurement Technique liquid chromatography-mass spectrometry
    Measurement Variables
    Data-Source Molecule ID Data-Source
    CHEBI:16931 chebi
    40O rcsb_pdb
    379845 surechembl
    92886 pubchem
    89G7G95Z1Y fdasrs
    8W5CKZ32GP fdasrs
    PD054435 probes_and_drugs
    RIHMAX CCDC
    103977 brenda
    104121 brenda
    240695 brenda
    240696 brenda
    40O pdbe
    DTXSID7075347 comptox
    Molport-001-780-094 molport
    36071 bindingdb
    The data in this table is sourced from UniChem at EBI.