Dataset

mass spectrometry (MS)

dataset for mass spectrometry (MS)

Chemical Information

molecular Image
InChI InChI=1S/C9H15NO4/c1-7(11)3-5-9(10(13)14)6-4-8(2)12/h9H,3-6H2,1-2H3
SMILES CC(=O)CCC(N(=O)=O)CCC(=O)C
InChI Key DPTOJTZVUDTPEW-UHFFFAOYSA-N
Molecular Formula C9H15NO4
Exact Mass 201.220 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.14272/DPTOJTZVUDTPEW-UHFFFAOYSA-N/CHMO0000470
License URL
Source https://www.chemotion-repository.net/inchikey/DPTOJTZVUDTPEW-UHFFFAOYSA-N/CHMO0000470
Version
Author Gudrun Gygli
Maintainer Chemotion Repository
Language english
MetadataPublished 2021-05-07
Related Molecule
  • 5-nitrononane-2,8-dione
    • Field Value
    Measurement Technique mass spectrometry
    Measurement Variables
    Data-Source Molecule ID Data-Source
    16167383 PubChem: Thomson Pharma
    11095657 PubChem
    SCHEMBL20261755 SureChEMBL
    DTXSID90455020 EPA CompTox Dashboard
    The data in this table is sourced from UniChem at EBI.