Dataset

ORTHO-BROMOANISOLE; EI-B; MS

This MassBank record with Accession MSBNK-Fac_Eng_Univ_Tokyo-JP011781 contains the MS mass spectrum of ORTHO-BROMOANISOLE with the InChIkey HTDQSWDEWGSAMN-UHFFFAOYSA-N.

Chemical Information

molecular Image
InChI InChI=1S/C7H7BrO/c1-9-7-5-3-2-4-6(7)8/h2-5H,1H3
SMILES COc(c1)c(Br)ccc1
InChI Key HTDQSWDEWGSAMN-UHFFFAOYSA-N
Molecular Formula C7H7BrO
Exact Mass 185.968 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-JP011781
Version
Author
Maintainer
Language
MetadataPublished 2016-01-19
Related Molecule
  • 1-bromo-2-methoxybenzene
    • Field Value
    Measurement Technique liquid chromatography-mass spectrometry
    Measurement Variables
    Data-Source Molecule ID Data-Source
    SCHEMBL57602 SureChEMBL
    MCULE-1419926333 Mcule
    11358 PubChem
    ZINC000000164469 ZINC
    J7.426H Nikkaji
    DTXSID4060367 EPA CompTox Dashboard
    ZIBWAM CCDC
    137814 Brenda
    CB6758213 ChemicalBook
    10008804 NMRShiftDB
    14818581 PubChem: Thomson Pharma
    578-57-4 ACToR
    482838 eMolecules
    The data in this table is sourced from UniChem at EBI.