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[2-(Methylthio)nicotinamido]malonic acid, diethyl ester

View entire compound with spectra: 3 NMR, 1 FTIR, and 1 Raman

[2-(Methylthio)nicotinamido]malonic acid, diethyl ester
SpectraBase Compound ID 6fXkd7FFcxh
InChI InChI=1S/C14H18N2O5S/c1-4-20-13(18)10(14(19)21-5-2)16-11(17)9-7-6-8-15-12(9)22-3/h6-8,10H,4-5H2,1-3H3,(H,16,17)
InChIKey RGSWBPILOVNTJI-UHFFFAOYSA-N
Mol Weight 326.37 g/mol
Molecular Formula C14H18N2O5S
Exact Mass 326.093643 g/mol

Raman Spectrum

Raman Spectrum

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SpectraBase Spectrum ID H3s108YQJ1V
Name [2-(Methylthio)nicotinamido]malonic acid, diethyl ester
Comments Computed using SmartSpectra Model v1.42
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 326.093642857 u
Formula C14H18N2O5S
InChI InChI=1S/C14H18N2O5S/c1-4-20-13(18)10(14(19)21-5-2)16-11(17)9-7-6-8-15-12(9)22-3/h6-8,10H,4-5H2,1-3H3,(H,16,17)
InChIKey RGSWBPILOVNTJI-UHFFFAOYSA-N
Molecular Weight 326.367 g/mol
SMILES N(C(C1=CC=CN=C1SC)=O)C(C(OCC)=O)C(OCC)=O
Spectrum/Structure Validation Score (Raman) 0.87917