Dataset

mass spectrometry (MS)

dataset for mass spectrometry (MS)

Chemical Information

molecular Image
InChI InChI=1S/C16H12Br4/c17-13-7-11-3-4-12-8-15(19)10(6-16(12)20)2-1-9(13)5-14(11)18/h5-8H,1-4H2
SMILES Brc1cc2CCc3cc(c(CCc1cc2Br)cc3Br)Br
InChI Key JCAGGFRQIGZDDO-UHFFFAOYSA-N
Molecular Formula C16H12Br4
Exact Mass 523.882 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.14272/JCAGGFRQIGZDDO-UHFFFAOYSA-N/CHMO0000470
License URL
Source https://www.chemotion-repository.net/inchikey/JCAGGFRQIGZDDO-UHFFFAOYSA-N/CHMO0000470
Version
Author Yichuan Wang
Maintainer Chemotion Repository
Language english
MetadataPublished 2024-07-10
Related Molecule
  • 5,11,13,15-tetrabromotricyclo[8.2.2.24,7]hexadeca-1(12),4(16),5,7(15),10,13-hexaene
    • Field Value
    Measurement Technique mass spectrometry
    Measurement Variables
    Data-Source Molecule ID Data-Source
    MCULE-3109155819 Mcule
    MECWAT CCDC
    J1.270.662F Nikkaji
    ZINC000003123044 ZINC
    SCHEMBL17971149 SureChEMBL
    13171439 eMolecules
    4594689 PubChem
    The data in this table is sourced from UniChem at EBI.