Dataset

correlation spectroscopy (COSY)

dataset for correlation spectroscopy (COSY)

Chemical Information

molecular Image
InChI InChI=1S/C9H9BrO2/c1-12-8-4-2-7(3-5-8)9(11)6-10/h2-5H,6H2,1H3
SMILES BrCC(=O)c1ccc(cc1)OC
InChI Key XQJAHBHCLXUGEP-UHFFFAOYSA-N
Molecular Formula C9H9BrO2
Exact Mass 229.071 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.14272/XQJAHBHCLXUGEP-UHFFFAOYSA-N/CHMO0000599
License URL
Source https://www.chemotion-repository.net/inchikey/XQJAHBHCLXUGEP-UHFFFAOYSA-N/CHMO0000599
Version
Author Simone Gräßle
Maintainer Chemotion Repository
Language english
MetadataPublished 2024-08-15
Related Molecule
  • 2-bromo-1-(4-methoxyphenyl)ethanone
    • Field Value
    Measurement Technique correlation spectroscopy
    Measurement Variables
    title : SG-V4099 (15-23)

    date : 20240201

    starting time : 7.51 h

    label : SG-3507

    id : 292873

    Solvent : chloroform-D1 (CDCl3)

    temperature : 300.0 K

    PULPROG : cosygpppqf

    number of scans : 1 scans

    instrument : spect

    Data-Source Molecule ID Data-Source
    CHEMBL103009 chembl
    202055 surechembl
    4965 pubchem
    PV5M69J53H fdasrs
    PD043997 probes_and_drugs
    DUDJES CCDC
    Molport-000-144-146 molport
    7879 bindingdb
    The data in this table is sourced from UniChem at EBI.