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(7R,7aS)-5-Amino-7-(4-bromophenyl)-7a-isobutyl-1-oxo-3-thioxo-2,3,7,7a-tetrahydro-1H-pyrrolo[1,2-c]imidazole-6-carbonitrile

View entire compound with spectra: 1 MS (GC)

(7R,7aS)-5-Amino-7-(4-bromophenyl)-7a-isobutyl-1-oxo-3-thioxo-2,3,7,7a-tetrahydro-1H-pyrrolo[1,2-c]imidazole-6-carbonitrile
SpectraBase Compound ID 8XqOtzWSmRk
InChI InChI=1S/C17H17BrN4OS/c1-9(2)7-17-13(10-3-5-11(18)6-4-10)12(8-19)14(20)22(17)16(24)21-15(17)23/h3-6,9,13H,7,20H2,1-2H3,(H,21,23,24)/t13-,17+/m1/s1
InChIKey MNWSOXCBYDWBIZ-DYVFJYSZSA-N
Mol Weight 405.31 g/mol
Molecular Formula C17H17BrN4OS
Exact Mass 404.030645 g/mol

Mass Spectrum (GC)

Mass Spectrum (GC)

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SpectraBase Spectrum ID Kt2aUAtrksf
Name (7R,7aS)-5-Amino-7-(4-bromophenyl)-7a-isobutyl-1-oxo-3-thioxo-2,3,7,7a-tetrahydro-1H-pyrrolo[1,2-c]imidazole-6-carbonitrile
Appearance White powder
Copyright Copyright © 2020-2024 John Wiley & Sons, Inc. All Rights Reserved.
Formula C17H17BrN4OS
InChI InChI=1S/C17H17BrN4OS/c1-9(2)7-17-13(10-3-5-11(18)6-4-10)12(8-19)14(20)22(17)16(24)21-15(17)23/h3-6,9,13H,7,20H2,1-2H3,(H,21,23,24)/t13-,17+/m1/s1
InChIKey MNWSOXCBYDWBIZ-DYVFJYSZSA-N
Instrument Name Finnigan-MAT-8430
Ionization Type EI
Literature Reference DOI 10.1002/jhet.3762
Molecular Weight 405.314 g/mol
SMILES NC1=C([C@]([C@@]2(N1C(NC2=O)=S)CC(C)C)(c1ccc(cc1)Br)[H])C#N
SPLASH splash10-0002-2890000000-e649ed6e4aba43e44cb8
Source of Spectrum Y-57-SM19-4i
Wiley ID 1859995