Dataset

atmospheric pressure chemical ionisation mass spectrometry (APCI MS)

dataset for atmospheric pressure chemical ionisation mass spectrometry (APCI MS)

Chemical Information

molecular Image
InChI InChI=1S/C15H11NO2/c1-10-6-8-11(9-7-10)16-14(17)12-4-2-3-5-13(12)15(16)18/h2-9H,1H3
SMILES O=C1N(c2ccc(cc2)C)C(=O)c2c1cccc2
InChI Key MXNBXEFODBPXBQ-UHFFFAOYSA-N
Molecular Formula C15H11NO2
Exact Mass 237.253 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.14272/MXNBXEFODBPXBQ-UHFFFAOYSA-N/CHMO0000473
License URL
Source https://www.chemotion-repository.net/inchikey/MXNBXEFODBPXBQ-UHFFFAOYSA-N/CHMO0000473
Version
Author Harald Kelm
Maintainer Chemotion Repository
Language english
MetadataPublished 2023-05-19
Related Molecule
  • 2-(4-methylphenyl)isoindole-1,3-dione
    • Field Value
    Measurement Technique atmospheric pressure chemical ionisation mass spectrometry
    Measurement Variables
    Data-Source Molecule ID Data-Source
    3566824 eMolecules
    SCHEMBL325212 SureChEMBL
    15489374 PubChem: Thomson Pharma
    616999 PubChem
    MCULE-4109454963 Mcule
    ZEXRUP CCDC
    DTXSID40175685 EPA CompTox Dashboard
    ZINC000000255103 ZINC
    J443.322J Nikkaji
    CHEMBL1698690 ChEMBL
    The data in this table is sourced from UniChem at EBI.