Dataset

correlation spectroscopy (COSY)

dataset for correlation spectroscopy (COSY)

Chemical Information

molecular Image
InChI InChI=1S/C8H6O3/c9-5-6-1-3-7(4-2-6)8(10)11/h1-5H,(H,10,11)
SMILES O=Cc1ccc(cc1)C(=O)O
InChI Key GOUHYARYYWKXHS-UHFFFAOYSA-N
Molecular Formula C8H6O3
Exact Mass 150.131 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.14272/GOUHYARYYWKXHS-UHFFFAOYSA-N/CHMO0000599
License URL
Source https://www.chemotion-repository.net/inchikey/GOUHYARYYWKXHS-UHFFFAOYSA-N/CHMO0000599
Version
Author Simone Gräßle
Maintainer Chemotion Repository
Language english
MetadataPublished 2023-11-22
Related Molecule
  • 4-formylbenzoic acid
    • Field Value
    Measurement Technique correlation spectroscopy
    Measurement Variables
    title : CCP-871

    date : 20231121

    starting time : 18.18 h

    label : CCP-839

    id : 138075

    Solvent : DMSO

    temperature : 300.0 K

    PULPROG : cosygpppqf

    number of scans : 1 scans

    instrument : spect

    Data-Source Molecule ID Data-Source
    CHEMBL113897 ChEMBL
    J95.030K Nikkaji
    HMDB0246430 Human Metabolome Database
    FORBZA CCDC
    2936 Brenda
    ZINC000000151786 ZINC
    DTXSID3027249 EPA CompTox Dashboard
    SCHEMBL63361 SureChEMBL
    MTBLC191179 Metabolights
    12088 PubChem
    PD055783 ProbesDrugs
    191179 ChEBI
    619-66-9 ACToR
    14747882 PubChem: Thomson Pharma
    479789 eMolecules
    3089 Brenda
    CB7702071 ChemicalBook
    48666 Brenda
    UES4QRK36E FDA SRS
    20096809 NMRShiftDB
    MCULE-2960554549 Mcule
    The data in this table is sourced from UniChem at EBI.