Dataset

1H--1H correlation spectroscopy (1H-1H COSY)

dataset for 1H--1H correlation spectroscopy (1H-1H COSY)\n\n

Chemical Info

molecular Image
InChI InChI=1S/C7H5ClO/c8-7-3-1-6(5-9)2-4-7/h1-5H
SMILES O=Cc1ccc(cc1)Cl
InChI Key AVPYQKSLYISFPO-UHFFFAOYSA-N
Exact Mass 140.567 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.14272/AVPYQKSLYISFPO-UHFFFAOYSA-N/CHMO0001150
License URL
Source https://www.chemotion-repository.net/inchikey/AVPYQKSLYISFPO-UHFFFAOYSA-N/CHMO0001150
Version
Author Sylvia Vanderheiden-Schroen
Maintainer Chemotion Repository
Language english
MetadataCreated 2024-09-08T02:13:48.255416
MetadataModified 2024-09-23T09:20:40.461511
MetadataPublished 2024-01-12
Related Molecule
  • 4-chlorobenzaldehyde
    • Field Value
    Measurement Technique 1H–1H correlation spectroscopy
    Measurement Variables
    temperature : 300.0 K

    PULPROG : cosygpppqf

    number of scans : 1 scans

    title : SVS-CCP-2425

    date : 20231212

    starting time : 7.53 h

    instrument : spect

    label : CCP-2301

    id : 139539

    Solvent : chloroform-D1 (CDCl3)

    Data-Source Molecule ID Data-Source
    478769 eMolecules
    7726 PubChem
    14769402 PubChem: Thomson Pharma
    104-88-1 ACToR
    SCHEMBL1919 SureChEMBL
    20096853 NMRShiftDB
    MCULE-4973481070 Mcule
    137031 Brenda
    ZINC000000896325 ZINC
    CB2316334 ChemicalBook
    124480 Brenda
    2129 Brenda
    55801 Brenda
    9346 Brenda
    CHEMBL1474 ChEMBL
    C06648 KEGG Ligand
    58060 Brenda
    E67727UP9Z FDA SRS
    DTXSID2021860 EPA CompTox Dashboard
    J96.206F Nikkaji
    HMDB0246392 Human Metabolome Database
    YICFAR CCDC
    The data in this table is sourced from UniChem at EBI.