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5-[3-Ethoxy-4-[2-(4-methylphenoxy)ethoxy]benzylidene]-2-thioxo-hexahydropyrimidine-4,6-quinone
SpectraBase Compound ID JPjnpVL918R
InChI InChI=1S/C22H22N2O5S/c1-3-27-19-13-15(12-17-20(25)23-22(30)24-21(17)26)6-9-18(19)29-11-10-28-16-7-4-14(2)5-8-16/h4-9,12-13H,3,10-11H2,1-2H3,(H2,23,24,25,26,30)
InChIKey OFUMYDRAEQSMQA-UHFFFAOYSA-N
Mol Weight 426.49 g/mol
Molecular Formula C22H22N2O5S
Exact Mass 426.124943 g/mol

Vapor Phase (Gas) Infrared Spectrum

Vapor Phase (Gas) Infrared Spectrum

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SpectraBase Spectrum ID 4o8zL0L9X1x
Name 5-[3-Ethoxy-4-[2-(4-methylphenoxy)ethoxy]benzylidene]-2-thioxo-hexahydropyrimidine-4,6-quinone
Comments Computed using SmartSpectra Model v1.42
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 426.124942985 u
Formula C22H22N2O5S
InChI InChI=1S/C22H22N2O5S/c1-3-27-19-13-15(12-17-20(25)23-22(30)24-21(17)26)6-9-18(19)29-11-10-28-16-7-4-14(2)5-8-16/h4-9,12-13H,3,10-11H2,1-2H3,(H2,23,24,25,26,30)
InChIKey OFUMYDRAEQSMQA-UHFFFAOYSA-N
Molecular Weight 426.487 g/mol
SMILES C1(C(NC(NC1=O)=S)=O)=CC=1C=C(OCC)C(=CC1)OCCOC1=CC=C(C=C1)C
Spectrum/Structure Validation Score (Vapor Phase IR) 0.898172