Dataset

correlation spectroscopy (COSY)

dataset for correlation spectroscopy (COSY)\n\n

Chemical Info

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
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
MetadataCreated 2024-09-08T04:30:29.399774
MetadataModified 2024-09-23T09:26:18.427173
MetadataPublished 2024-08-15
Related Molecule
  • 2-bromo-1-(4-methoxyphenyl)ethanone
    • Field Value
    Measurement Technique correlation spectroscopy
    Measurement Variables
    temperature : 300.0 K

    PULPROG : cosygpppqf

    number of scans : 1 scans

    title : SG-V4099 (15-23)

    date : 20240201

    starting time : 7.51 h

    instrument : spect

    label : SG-3507

    id : 292873

    Solvent : chloroform-D1 (CDCl3)

    Data-Source Molecule ID Data-Source
    CHEMBL103009 ChEMBL
    7879 BindingDB
    ZINC000000159091 ZINC
    DTXSID20180934 EPA CompTox Dashboard
    DUDJES CCDC
    HY-W013478 MedChemExpress
    PV5M69J53H FDA SRS
    J192.152E Nikkaji
    15196159 PubChem: Thomson Pharma
    4965 PubChem
    2632-13-5 ACToR
    SCHEMBL202055 SureChEMBL
    PD043997 ProbesDrugs
    479066 eMolecules
    20025664 NMRShiftDB
    MCULE-9798979049 Mcule
    CB2715762 ChemicalBook
    The data in this table is sourced from UniChem at EBI.