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IAGGDWWDWVKOPZ-UHFFFAOYSA-N
SpectraBase Compound ID 4uoGhVOFsqc
InChI InChI=1S/C14H13BrN4OS/c1-21-14-18-12-11(13(20)19-14)17-10(6-7-16-12)8-2-4-9(15)5-3-8/h2-5H,6-7H2,1H3,(H2,16,18,19,20)
InChIKey IAGGDWWDWVKOPZ-UHFFFAOYSA-N
Mol Weight 365.25 g/mol
Molecular Formula C14H13BrN4OS
Exact Mass 363.999345 g/mol

Mass Spectrum (GC)

Mass Spectrum (GC)

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SpectraBase Spectrum ID IjpEc3aLFAk
Name 4-(4'-Bromophenyl)-8-methylthio-1,2,3,5-tetrahydro-pyrimido[4,5-b][1,4]diazepin-6-one
Alternate Name(s) 4-(4'-Bromophenyl)-8-(methylthio)-2,3,6,7-tetrahydro-1H-pyrimido[4,5-b]-[1,4]-diazepin-6-one 4-(4-bromophenyl)-8-(methylsulfanyl)-2,3,5,7-tetrahydro-6H-pyrimido[4,5-b][1,4]diazepin-6-one 6-(4-Bromo-phenyl)-2-methylsulfanyl-3,4a,7,8,9,9a-hexahydro-pyrimido[4,5-b][1,4]diazepin-4-one 6-(4-bromophenyl)-2-methylsulfanyl-1,7,8,9-tetrahydropyrimido[4,5-b][1,4]diazepin-4-one
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Formula C14H13BrN4OS
InChI InChI=1S/C14H13BrN4OS/c1-21-14-18-12-11(13(20)19-14)17-10(6-7-16-12)8-2-4-9(15)5-3-8/h2-5H,6-7H2,1H3,(H2,16,18,19,20)
InChIKey IAGGDWWDWVKOPZ-UHFFFAOYSA-N
Molecular Weight 365.249 g/mol
SMILES N1C(=NC2=C(N=C(c3ccc(cc3)Br)CCN2)C1=O)SC
SPLASH splash10-02t9-0109000000-f01b0d49c288a879a13d
Source of Spectrum Y-35-1399-3
Wiley ID 1350492