Dataset

correlation spectroscopy (COSY)

dataset for correlation spectroscopy (COSY)

Chemical Information

molecular Image
InChI InChI=1S/C8H7BrO/c1-6(10)7-3-2-4-8(9)5-7/h2-5H,1H3
SMILES Brc1cccc(c1)C(=O)C
InChI Key JYAQYXOVOHJRCS-UHFFFAOYSA-N
Molecular Formula C8H7BrO
Exact Mass 199.045 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.14272/JYAQYXOVOHJRCS-UHFFFAOYSA-N/CHMO0000599
License URL
Source https://www.chemotion-repository.net/inchikey/JYAQYXOVOHJRCS-UHFFFAOYSA-N/CHMO0000599
Version
Author Simone Gräßle
Maintainer Chemotion Repository
Language english
MetadataPublished 2024-09-12
Related Molecule
  • 1-(3-bromophenyl)ethanone
    • Field Value
    Measurement Technique correlation spectroscopy
    Measurement Variables
    Data-Source Molecule ID Data-Source
    DTXSID40870941 EPA CompTox Dashboard
    CHEMBL5271897 ChEMBL
    ZINC000000167233 ZINC
    J47.600E Nikkaji
    257472 Brenda
    16947838 PubChem: Thomson Pharma
    161902-50-7 ACToR
    16502 PubChem
    SCHEMBL3169 SureChEMBL
    2142-63-4 ACToR
    484279 eMolecules
    133099 Brenda
    CB5233225 ChemicalBook
    221135 Brenda
    210892 Brenda
    MCULE-5176622974 Mcule
    The data in this table is sourced from UniChem at EBI.