Dataset

correlation spectroscopy (COSY)

dataset for correlation spectroscopy (COSY)

Chemical Information

molecular Image
InChI InChI=1S/C10H9NO3/c12-9(13)6-11-5-7-3-1-2-4-8(7)10(11)14/h1-4H,5-6H2,(H,12,13)
SMILES OC(=O)CN1Cc2c(C1=O)cccc2
InChI Key FPVHLXPCDHFPPN-UHFFFAOYSA-N
Molecular Formula C10H9NO3
Exact Mass 191.183 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.14272/FPVHLXPCDHFPPN-UHFFFAOYSA-N/CHMO0000599
License URL
Source https://www.chemotion-repository.net/inchikey/FPVHLXPCDHFPPN-UHFFFAOYSA-N/CHMO0000599
Version
Author Elena Foitzik
Maintainer Chemotion Repository
Language english
MetadataPublished 2024-10-08
Related Molecule
  • 2-(3-oxo-1H-isoindol-2-yl)acetic acid
    • Field Value
    Measurement Technique correlation spectroscopy
    Measurement Variables
    title : X25295-DMSO

    date : 20241004

    starting time : 0.24 h

    label : EF-1161

    id : 327581

    Solvent : DMSO

    temperature : 300.0 K

    PULPROG : cosygpppqf

    number of scans : 1 scans

    instrument : spect

    Data-Source Molecule ID Data-Source
    CB2270740 ChemicalBook
    DTXSID10354384 EPA CompTox Dashboard
    ZINC000000253695 ZINC
    SCHEMBL311850 SureChEMBL
    MCULE-2296148847 Mcule
    771115 PubChem
    1013042 eMolecules
    The data in this table is sourced from UniChem at EBI.