N-(2,2-dimethyl-4-phenyl-1,3-dioxan-5-yl)-N-methyl-N-[1-(p-bromophenyl)-1-cyano-2-tert-butyl-3-nitropropane]amine

SpectraBase Compound ID	JdQEsNM5Aha
InChI	InChI=1S/C27H34BrN3O4/c1-25(2,3)23(16-31(32)33)27(18-29,20-12-14-21(28)15-13-20)30(6)22-17-34-26(4,5)35-24(22)19-10-8-7-9-11-19/h7-15,22-24H,16-17H2,1-6H3
InChIKey	LXKFFZGAUPSHJY-UHFFFAOYSA-N Google Search
Mol Weight	544.5 g/mol
Molecular Formula	C27H34BrN3O4
Exact Mass	543.17327 g/mol

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SpectraBase Spectrum ID	FAoQTHrzTz2
Name	N-(2,2-Dimethyl-4-phenyl-1,3-dioxan-5-yl)-N-methyl-N-[1-(p-bromophenyl)-1-cyano-2-tert-butyl-3-nitropropane]amine
Comments	Computed using SmartSpectra Model v1.42
Copyright	Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass	543.173269583 u
Formula	C27H34BrN3O4
InChI	InChI=1S/C27H34BrN3O4/c1-25(2,3)23(16-31(32)33)27(18-29,20-12-14-21(28)15-13-20)30(6)22-17-34-26(4,5)35-24(22)19-10-8-7-9-11-19/h7-15,22-24H,16-17H2,1-6H3
InChIKey	LXKFFZGAUPSHJY-UHFFFAOYSA-N
Molecular Weight	544.490 g/mol
SMILES	C(N(C1C(OC(OC1)(C)C)C1=CC=CC=C1)C)(C(CN(=O)=O)C(C)(C)C)(C#N)C=1C=CC(=CC1)Br
Spectrum/Structure Validation Score (Vapor Phase IR)	0.925042