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Cpd. 4g-1
SpectraBase Compound ID 73gHVRjMyQ9
InChI InChI=1S/C21H13Br2N5O2/c22-14-6-4-12(5-7-14)18-19(28(29)30)17(13-2-1-3-15(23)8-13)16(9-24)20(27)21(18,10-25)11-26/h1-8,17-19H,27H2/t17-,18+,19-/m0/s1
InChIKey XXIPVQDUKGFCBF-OTWHNJEPSA-N
Mol Weight 527.18 g/mol
Molecular Formula C21H13Br2N5O2
Exact Mass 524.943601 g/mol

Mass Spectrum (GC)

Mass Spectrum (GC)

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SpectraBase Spectrum ID 82QgBfQIXpT
Name Cpd. 4g-1
Copyright Copyright © 2020-2024 John Wiley & Sons, Inc. All Rights Reserved.
Formula C21H13Br2N5O2
InChI InChI=1S/C21H13Br2N5O2/c22-14-6-4-12(5-7-14)18-19(28(29)30)17(13-2-1-3-15(23)8-13)16(9-24)20(27)21(18,10-25)11-26/h1-8,17-19H,27H2/t17-,18+,19-/m0/s1
InChIKey XXIPVQDUKGFCBF-OTWHNJEPSA-N
Molecular Weight 527.176 g/mol
SMILES NC1=C(C#N)[C@@]([C@@]([C@](C1(C#N)C#N)(c1ccc(cc1)Br)[H])(N(=O)=O)[H])(c1cc(Br)ccc1)[H]
SPLASH splash10-0fss-0092310000-4ddfab4b9e598cc2e75f
Source of Spectrum F5-6-3620-4g-1
Synonyms (4S,5S,6S)-2-Amino-4-(3-bromo-phenyl)-6-(4-bromo-phenyl)-5-nitro-cyclohex-2-ene-1,1,3-tricarbonitrile 1-Amino-2,6,6-tricyano-3,5-bis(3'-bromophenyl)-4-nitrocyclohex-1-ene (1'S,2'S,3'S)-5'-amino-3,4''-dibromo-2'-nitro-2',3'-dihydro-[1,1':3',1''-terphenyl]-4',4',6'(1'H)-tricarbonitrile
Wiley ID 1733680