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5-Pyrimidinecarboxylic acid, 4-(1,3-benzodioxol-5-yl)-1,2,3,4-tetrahydro-6-methyl-2-thioxo-, methyl ester

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5-Pyrimidinecarboxylic acid, 4-(1,3-benzodioxol-5-yl)-1,2,3,4-tetrahydro-6-methyl-2-thioxo-, methyl ester
SpectraBase Compound ID 9frJpMbgXM8
InChI InChI=1S/C14H14N2O4S/c1-7-11(13(17)18-2)12(16-14(21)15-7)8-3-4-9-10(5-8)20-6-19-9/h3-5,12H,6H2,1-2H3,(H2,15,16,21)
InChIKey QUQRZDUEWOARHA-UHFFFAOYSA-N
Mol Weight 306.34 g/mol
Molecular Formula C14H14N2O4S
Exact Mass 306.067428 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID 67KhHgBdS3l
Name 5-Pyrimidinecarboxylic acid, 4-(1,3-benzodioxol-5-yl)-1,2,3,4-tetrahydro-6-methyl-2-thioxo-, methyl ester
Comments Computed using HOSE algorithm
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 306.067428109 u
Formula C14H14N2O4S
InChI InChI=1S/C14H14N2O4S/c1-7-11(13(17)18-2)12(16-14(21)15-7)8-3-4-9-10(5-8)20-6-19-9/h3-5,12H,6H2,1-2H3,(H2,15,16,21)
InChIKey QUQRZDUEWOARHA-UHFFFAOYSA-N
Molecular Weight 306.336 g/mol
SMILES N1C(NC(=C(C1C=1C=C2OCOC2=CC1)C(=O)OC)C)=S