Dataset

correlation spectroscopy (COSY)

dataset for correlation spectroscopy (COSY)

Chemical Information

molecular Image
InChI InChI=1S/C9H10N2O3/c1-11(6-8(12)13)9(14)7-4-2-3-5-10-7/h2-5H,6H2,1H3,(H,12,13)
SMILES OC(=O)CN(C(=O)c1ccccn1)C
InChI Key BJAXEZMIXJTTEU-UHFFFAOYSA-N
Molecular Formula C9H10N2O3
Exact Mass 194.187 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.14272/BJAXEZMIXJTTEU-UHFFFAOYSA-N/CHMO0000599
License URL
Source https://www.chemotion-repository.net/inchikey/BJAXEZMIXJTTEU-UHFFFAOYSA-N/CHMO0000599
Version
Author Elena Foitzik
Maintainer Chemotion Repository
Language english
MetadataPublished 2024-10-16
Related Molecule
  • 2-[methyl(pyridine-2-carbonyl)amino]acetic acid
    • Field Value
    Measurement Technique correlation spectroscopy
    Measurement Variables
    title : X25296-DMSO

    date : 20241004

    starting time : 5.46 h

    label : EF-1162

    id : 327582

    Solvent : DMSO

    temperature : 300.0 K

    PULPROG : cosygpppqf

    number of scans : 1 scans

    instrument : spect

    Data-Source Molecule ID Data-Source
    16776132 PubChem
    ZINC000022143800 ZINC
    DTXSID00588313 EPA CompTox Dashboard
    31411601 eMolecules
    SCHEMBL1281847 SureChEMBL
    MCULE-4151692929 Mcule
    The data in this table is sourced from UniChem at EBI.