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

This MassBank record with Accession MSBNK-Washington_State_Univ-BML01538 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 Info

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

3-[(4-methylphenyl)sulfonyl]-1,2,3,4,5,6-hexahy...HTML
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Metadata Information

Field	Value
DOI
License URL	https://creativecommons.org/licenses/by-sa/4.0
Source	https://massbank.eu/MassBank/RecordDisplay?id=MSBNK-Washington_State_Univ-BML01538
Version
Author
Maintainer
Language
MetadataCreated	2024-01-11T22:28:24.658077
MetadataModified	2024-01-11T22:28:24.873105
MetadataPublished	2016-01-19

Field	Value
Measurement Technique	liquid chromatography-mass spectrometry
Measurement Variables

Data-Source Molecule ID	Data-Source
CHEMBL3185913	ChEMBL
1496129	eMolecules
26407522	eMolecules
3155738	PubChem
MCULE-4986954486	Mcule
The data in this table is sourced from UniChem at EBI.