Dataset

ISOSAFROLE; EI-B; MS

This MassBank record with Accession MSBNK-Fac_Eng_Univ_Tokyo-JP009743 contains the MS mass spectrum of ISOSAFROLE with the InChIkey VHVOLFRBFDOUSH-NSCUHMNNSA-N.

Chemical Information

molecular Image
InChI InChI=1S/C10H10O2/c1-2-3-8-4-5-9-10(6-8)12-7-11-9/h2-6H,7H2,1H3/b3-2+
SMILES CC=Cc(c1)cc(O2)c(OC2)c1
InChI Key VHVOLFRBFDOUSH-NSCUHMNNSA-N
Molecular Formula C10H10O2
Exact Mass 162.068 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-JP009743
Version
Author
Maintainer
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MetadataPublished 2016-01-19
Related Molecule
  • 5-[(E)-prop-1-enyl]-1,3-benzodioxole
    • Field Value
    Measurement Technique liquid chromatography-mass spectrometry
    Measurement Variables
    Data-Source Molecule ID Data-Source
    637796 PubChem
    PD002016 ProbesDrugs
    94BY31ALL6 FDA SRS
    14818383 PubChem: Thomson Pharma
    120-58-1 ACToR
    SCHEMBL266169 SureChEMBL
    4043-71-4 ACToR
    498061 eMolecules
    127517 Brenda
    ZINC000000389532 ZINC
    30095508 NMRShiftDB
    CHEMBL487603 ChEMBL
    C10472 KEGG Ligand
    6054 ChEBI
    74206 BindingDB
    J5.328G Nikkaji
    J8.673H Nikkaji
    The data in this table is sourced from UniChem at EBI.