Dataset

3-[(4-methylphenyl)sulfonyl]-1,2,3,4,5,6-hexahydro-8H-1,5-methanopyrido[1,2-a][1,5]diazocin-8-one, 11-[(4-methylphenyl)sulfonyl]-7,11-diazatricyclo[7.3.1.0<2,7>]trideca-2,4-dien -6-one; LC-ESI-QTOF; MS2; CE 20 ev; [M+H]+

This MassBank record with Accession MSBNK-Washington_State_Univ-BML01550 contains the MS2 mass spectrum of 3-[(4-methylphenyl)sulfonyl]-1,2,3,4,5,6-hexahydro-8H-1,5-methanopyrido[1,2-a][1,5]diazocin-8-one, 11-[(4-methylphenyl)sulfonyl]-7,11-diazatricyclo[7.3.1.0]trideca-2,4-dien -6-one with the InChIkey IEMDPPNEUUFQGC-UHFFFAOYSA-N.

Chemical Information

molecular Image
InChI InChI=1S/C18H20N2O3S/c1-13-5-7-16(8-6-13)24(22,23)19-10-14-9-15(12-19)17-3-2-4-18(21)20(17)11-14/h2-8,14-15H,9-12H2,1H3
SMILES CC1=CC=C(C=C1)S(=O)(=O)N2CC3CC(C2)C4=CC=CC(=O)N4C3
InChI Key IEMDPPNEUUFQGC-UHFFFAOYSA-N
Molecular Formula C18H20N2O3S
Exact Mass 344.119 g/mol

Data and Resources

Metadata Information

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DOI
License URL https://creativecommons.org/licenses/by-sa/4.0
Source https://massbank.eu/MassBank/RecordDisplay?id=MSBNK-Washington_State_Univ-BML01550
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MetadataPublished 2016-01-19
Related Molecule
  • 11-(4-methylphenyl)sulfonyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
    • Field Value
    Measurement Technique liquid chromatography-mass spectrometry
    Measurement Variables
    Data-Source Molecule ID Data-Source
    CHEMBL3185913 chembl
    3155738 pubchem
    Molport-002-009-533 molport
    The data in this table is sourced from UniChem at EBI.