Dataset

mass spectrometry (MS)

dataset for mass spectrometry (MS)\n\n

Chemical Info

molecular Image
InChI InChI=1S/C16H12Br4/c17-13-9-1-2-10(14(13)18)7-8-12-4-3-11(6-5-9)15(19)16(12)20/h1-4H,5-8H2
SMILES Brc1c2CCc3ccc(CCc(c1Br)cc2)c(c3Br)Br
InChI Key IPSABUAYYYTKCR-UHFFFAOYSA-N
Molecular Formula C16H12Br4
Exact Mass 523.882 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.14272/IPSABUAYYYTKCR-UHFFFAOYSA-N/CHMO0000470
License URL
Source https://www.chemotion-repository.net/inchikey/IPSABUAYYYTKCR-UHFFFAOYSA-N/CHMO0000470
Version
Author Yichuan Wang
Maintainer Chemotion Repository
Language english
MetadataCreated 2024-09-08T04:08:27.941811
MetadataModified 2024-09-08T04:08:27.941817
MetadataPublished 2024-07-10
Related Molecule
  • 5,6,11,12-tetrabromotricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaene
    • Field Value
    Measurement Technique mass spectrometry
    Measurement Variables
    Data-Source Molecule ID Data-Source
    16127426 PubChem: Thomson Pharma
    5140853 PubChem
    J2.179.152K Nikkaji
    PEPNED CCDC
    The data in this table is sourced from UniChem at EBI.