2-(2-Bromo-benzylsulfanyl)-4-oxo-3-aza-spiro[5.5]undec-1-ene-1,5-dicarbonitrile

SpectraBase Compound ID	CrSYRi8Jf7z
InChI	InChI=1S/C19H18BrN3OS/c20-16-7-3-2-6-13(16)12-25-18-15(11-22)19(8-4-1-5-9-19)14(10-21)17(24)23-18/h2-3,6-7,14H,1,4-5,8-9,12H2,(H,23,24)
InChIKey	FIXRSRDLEOQXTD-UHFFFAOYSA-N Google Search
Mol Weight	416.34 g/mol
Molecular Formula	C19H18BrN3OS
Exact Mass	415.035396 g/mol

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SpectraBase Spectrum ID	KaYVPUtaCjk
Name	2-(2-Bromo-benzylsulfanyl)-4-oxo-3-aza-spiro[5.5]undec-1-ene-1,5-dicarbonitrile
Comments	Computed using SmartSpectra Model v1.42
Copyright	Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass	415.035396385 u
Formula	C19H18BrN3OS
InChI	InChI=1S/C19H18BrN3OS/c20-16-7-3-2-6-13(16)12-25-18-15(11-22)19(8-4-1-5-9-19)14(10-21)17(24)23-18/h2-3,6-7,14H,1,4-5,8-9,12H2,(H,23,24)
InChIKey	FIXRSRDLEOQXTD-UHFFFAOYSA-N
Molecular Weight	416.337 g/mol
SMILES	C1(=C(NC(C(C11CCCCC1)C#N)=O)SCC=1C(Br)=CC=CC1)C#N
Spectrum/Structure Validation Score (Vapor Phase IR)	0.849304