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2-(ethylthio)-5-methyl-6-veratryl-1H-pyrimidin-4-one

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

2-(ethylthio)-5-methyl-6-veratryl-1H-pyrimidin-4-one
SpectraBase Compound ID Fyu3F0Wjwu4
InChI InChI=1S/C16H20N2O3S/c1-5-22-16-17-12(10(2)15(19)18-16)8-11-6-7-13(20-3)14(9-11)21-4/h6-7,9H,5,8H2,1-4H3,(H,17,18,19)
InChIKey XLWAJRMSOJTIQY-UHFFFAOYSA-N
Mol Weight 320.41 g/mol
Molecular Formula C16H20N2O3S
Exact Mass 320.119464 g/mol

Vapor Phase (Gas) Infrared Spectrum

Vapor Phase (Gas) Infrared Spectrum

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SpectraBase Spectrum ID EVbRDIiacpI
Name 2-(Ethylthio)-5-methyl-6-veratryl-1H-pyrimidin-4-one
Comments Computed using SmartSpectra Model v1.42
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 320.119463683 u
Formula C16H20N2O3S
InChI InChI=1S/C16H20N2O3S/c1-5-22-16-17-12(10(2)15(19)18-16)8-11-6-7-13(20-3)14(9-11)21-4/h6-7,9H,5,8H2,1-4H3,(H,17,18,19)
InChIKey XLWAJRMSOJTIQY-UHFFFAOYSA-N
Molecular Weight 320.407 g/mol
SMILES C1(NC(=NC(=C1C)CC=1C=C(OC)C(=CC1)OC)SCC)=O
Spectrum/Structure Validation Score (Vapor Phase IR) 0.896241