Dataset

correlation spectroscopy (COSY)

dataset for correlation spectroscopy (COSY)

Chemical Information

molecular Image
InChI InChI=1S/C8H7Br3/c9-4-6-1-2-7(5-10)8(11)3-6/h1-3H,4-5H2
SMILES BrCc1ccc(c(c1)Br)CBr
InChI Key QOTLBTLQTHPRIW-UHFFFAOYSA-N
Molecular Formula C8H7Br3
Exact Mass 342.853 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.14272/QOTLBTLQTHPRIW-UHFFFAOYSA-N/CHMO0000599
License URL
Source https://www.chemotion-repository.net/inchikey/QOTLBTLQTHPRIW-UHFFFAOYSA-N/CHMO0000599
Version
Author Tilman Hans Köhler
Maintainer Chemotion Repository
Language english
MetadataPublished 2024-05-21
Related Molecule
  • 2-bromo-1,4-bis(bromomethyl)benzene
    • Field Value
    Measurement Technique correlation spectroscopy
    Measurement Variables
    title : Jan19-2024

    date : 20240119

    starting time : 17.12 h

    label : KT-660

    id : 291403

    Solvent : chloroform-D1 (CDCl3)

    temperature : 298.0 K

    PULPROG : cosygpppqf

    number of scans : 1 scans

    instrument : Avance NEO

    Data-Source Molecule ID Data-Source
    19900-52-8 ACToR
    262239 PubChem
    7415970 eMolecules
    SCHEMBL3373171 SureChEMBL
    ZINC000001621359 ZINC
    DTXSID70294272 EPA CompTox Dashboard
    VEJRAF CCDC
    J3.165.921C Nikkaji
    CB93204327 ChemicalBook
    The data in this table is sourced from UniChem at EBI.