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N-(4-Cyanomethylphenyl)terephthalamic acid, methyl ester

View entire compound with spectra: 1 NMR, 1 FTIR, and 1 MS (GC)

N-(4-Cyanomethylphenyl)terephthalamic acid, methyl ester
SpectraBase Compound ID Kcu2IDpUmWH
InChI InChI=1S/C17H14N2O3/c1-22-17(21)14-6-4-13(5-7-14)16(20)19-15-8-2-12(3-9-15)10-11-18/h2-9H,10H2,1H3,(H,19,20)
InChIKey FRWFINMJGFOEOB-UHFFFAOYSA-N
Mol Weight 294.31 g/mol
Molecular Formula C17H14N2O3
Exact Mass 294.100442 g/mol

Vapor Phase (Gas) Infrared Spectrum

Vapor Phase (Gas) Infrared Spectrum

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SpectraBase Spectrum ID F3SbAWiax96
Name N-(4-Cyanomethylphenyl)terephthalamic acid, methyl ester
Comments Computed using SmartSpectra Model v1.42
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 294.100442316 u
Formula C17H14N2O3
InChI InChI=1S/C17H14N2O3/c1-22-17(21)14-6-4-13(5-7-14)16(20)19-15-8-2-12(3-9-15)10-11-18/h2-9H,10H2,1H3,(H,19,20)
InChIKey FRWFINMJGFOEOB-UHFFFAOYSA-N
Molecular Weight 294.310 g/mol
SMILES C(NC1=CC=C(CC#N)C=C1)(C1=CC=C(C(OC)=O)C=C1)=O
Spectrum/Structure Validation Score (Vapor Phase IR) 0.932342