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4-(5'-Butyl-3'-methyl-4',6'-dioxooctahydropyrrolo[3,4-c]pyrrol-1'-yl)benzonitrile

View entire compound with spectra: 1 MS (GC)

4-(5'-Butyl-3'-methyl-4',6'-dioxooctahydropyrrolo[3,4-c]pyrrol-1'-yl)benzonitrile
SpectraBase Compound ID 71hW4Unprs5
InChI InChI=1S/C18H21N3O2/c1-3-4-9-21-17(22)14-11(2)20-16(15(14)18(21)23)13-7-5-12(10-19)6-8-13/h5-8,11,14-16,20H,3-4,9H2,1-2H3/t11-,14-,15-,16-/m0/s1
InChIKey YQHWUNNACCWTJQ-DDWPSWQVSA-N
Mol Weight 311.38 g/mol
Molecular Formula C18H21N3O2
Exact Mass 311.163377 g/mol

Mass Spectrum (GC)

Mass Spectrum (GC)

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SpectraBase Spectrum ID 5FKodzraIWK
Name 4-(5'-Butyl-3'-methyl-4',6'-dioxooctahydropyrrolo[3,4-c]pyrrol-1'-yl)benzonitrile
Alternate Name(s) 4-[(1R,3S,3aR,6aS)-5-butyl-3-methyl-4,6-dioxooctahydropyrrolo[3,4-c]pyrrol-1-yl]benzonitrile
Copyright Copyright © 2020-2024 John Wiley & Sons, Inc. All Rights Reserved.
Formula C18H21N3O2
InChI InChI=1S/C18H21N3O2/c1-3-4-9-21-17(22)14-11(2)20-16(15(14)18(21)23)13-7-5-12(10-19)6-8-13/h5-8,11,14-16,20H,3-4,9H2,1-2H3/t11-,14-,15-,16-/m0/s1
InChIKey YQHWUNNACCWTJQ-DDWPSWQVSA-N
Molecular Weight 311.385 g/mol
SMILES N1[C@]([C@]2([C@@]([C@@]1(c1ccc(C#N)cc1)[H])(C(N(C2=O)CCCC)=O)[H])[H])(C)[H]
SPLASH splash10-0a4i-0901000000-39cbfdfd8acb6197e18d
Source of Spectrum H-83-889-23
Wiley ID 847045