Hexanoic acid, 5-cyano-5-[(phenylmethylene)amino]-, ethyl ester

SpectraBase Compound ID	3Srl1pUGoJI
InChI	InChI=1S/C16H20N2O2/c1-3-20-15(19)10-7-11-16(2,13-17)18-12-14-8-5-4-6-9-14/h4-6,8-9,12H,3,7,10-11H2,1-2H3/b18-12+
InChIKey	WDEXTEMJBDBOLS-LDADJPATSA-N Google Search
Mol Weight	272.35 g/mol
Molecular Formula	C16H20N2O2
Exact Mass	272.152478 g/mol

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SpectraBase Spectrum ID	BwL9QNUGGAT
Name	Hexanoic acid, 5-cyano-5-[(phenylmethylene)amino]-, ethyl ester
Comments	Computed using SmartSpectra Model v1.42
Copyright	Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass	272.152477890 u
Formula	C16H20N2O2
InChI	InChI=1S/C16H20N2O2/c1-3-20-15(19)10-7-11-16(2,13-17)18-12-14-8-5-4-6-9-14/h4-6,8-9,12H,3,7,10-11H2,1-2H3/b18-12+
InChIKey	WDEXTEMJBDBOLS-LDADJPATSA-N
Molecular Weight	272.348 g/mol
SMILES	C(#N)C(\N=C\C1=CC=CC=C1)(CCCC(=O)OCC)C
Spectrum/Structure Validation Score (Vapor Phase IR)	0.968072