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6-Benzyl-3-methyl-2-(methylthio)-8-phenyl-5,6,8,9-tetrahydro-3H-pyrimido[4,5-e][1,4]diazepine-4,7-dione
SpectraBase Compound ID DkyYpn0B5gw
InChI InChI=1S/C22H22N4O2S/c1-25-20(27)17-14-26(13-15-9-5-3-6-10-15)21(28)18(16-11-7-4-8-12-16)23-19(17)24-22(25)29-2/h3-12,18,23H,13-14H2,1-2H3
InChIKey XAJQMIZSFISGOL-UHFFFAOYSA-N
Mol Weight 406.5 g/mol
Molecular Formula C22H22N4O2S
Exact Mass 406.146347 g/mol

Mass Spectrum (GC)

Mass Spectrum (GC)

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SpectraBase Spectrum ID EiZZ7EAgKKq
Name 6-Benzyl-3-methyl-2-(methylthio)-8-phenyl-5,6,8,9-tetrahydro-3H-pyrimido[4,5-e][1,4]diazepine-4,7-dione
Appearance Colourless solid
Copyright Copyright © 2020-2024 John Wiley & Sons, Inc. All Rights Reserved.
Formula C22H22N4O2S
InChI InChI=1S/C22H22N4O2S/c1-25-20(27)17-14-26(13-15-9-5-3-6-10-15)21(28)18(16-11-7-4-8-12-16)23-19(17)24-22(25)29-2/h3-12,18,23H,13-14H2,1-2H3
InChIKey XAJQMIZSFISGOL-UHFFFAOYSA-N
Instrument Name SHIMADZU 2010-DI-2010
Ionization Type EI
Literature Reference DOI 10.1016/j.arabjc.2016.07.012
Molecular Weight 406.504 g/mol
Reported Formula C22H22N4O2S
SMILES N1C(C(N(CC=2C(N(C(=NC12)SC)C)=O)Cc1ccccc1)=O)c1ccccc1
SPLASH splash10-00di-0290000000-f84955da1be5cc4c6c44
Source of Spectrum AJC-12-SM122-8s
Wiley ID 1857409