Dataset

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

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

Chemical Information

molecular Image
InChI InChI=1S/C7H7NO/c1-6(9)7-4-2-3-5-8-7/h2-5H,1H3
SMILES CC(=O)c1ccccn1
InChI Key AJKVQEKCUACUMD-UHFFFAOYSA-N
Molecular Formula C7H7NO
Exact Mass 121.137 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.14272/AJKVQEKCUACUMD-UHFFFAOYSA-N/CHMO0001150
License URL
Source https://www.chemotion-repository.net/inchikey/AJKVQEKCUACUMD-UHFFFAOYSA-N/CHMO0001150
Version
Author Sylvia Vanderheiden-Schroen
Maintainer Chemotion Repository
Language english
MetadataPublished 2024-01-12
Related Molecule
  • 1-pyridin-2-ylethanone
    • Field Value
    Measurement Technique 1H–1H correlation spectroscopy
    Measurement Variables
    title : SVS-CCP-481

    date : 20231212

    starting time : 3.11 h

    label : CCP-464

    id : 137700

    Solvent : chloroform-D1 (CDCl3)

    temperature : 300.0 K

    PULPROG : cosygpppqf

    number of scans : 1 scans

    instrument : spect

    Data-Source Molecule ID Data-Source
    CHEBI:193619 chebi
    CHEMBL11945 chembl
    29358072 surechembl
    55127 surechembl
    14286 pubchem
    629O10UI3L fdasrs
    UKUMUK CCDC
    17310 brenda
    HMDB0035281 hmdb
    Molport-001-769-090 molport
    50026891 bindingdb
    The data in this table is sourced from UniChem at EBI.