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1-Methyl-5-(1'-methylpent-2'-ynyl)barbituric acid

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

1-Methyl-5-(1'-methylpent-2'-ynyl)barbituric acid
SpectraBase Compound ID 8gaPiC4N0iA
InChI InChI=1S/C11H14N2O3/c1-4-5-6-7(2)8-9(14)12-11(16)13(3)10(8)15/h7-8H,4H2,1-3H3,(H,12,14,16)
InChIKey RCUWFPIVSHRCSO-UHFFFAOYSA-N
Mol Weight 222.24 g/mol
Molecular Formula C11H14N2O3
Exact Mass 222.100442 g/mol

Vapor Phase (Gas) Infrared Spectrum

Vapor Phase (Gas) Infrared Spectrum

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SpectraBase Spectrum ID 731ioJ4INmB
Name 1-Methyl-5-(1'-methylpent-2'-ynyl)barbituric acid
Comments Computed using SmartSpectra Model v1.42
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 222.100442316 u
Formula C11H14N2O3
InChI InChI=1S/C11H14N2O3/c1-4-5-6-7(2)8-9(14)12-11(16)13(3)10(8)15/h7-8H,4H2,1-3H3,(H,12,14,16)
InChIKey RCUWFPIVSHRCSO-UHFFFAOYSA-N
Molecular Weight 222.244 g/mol
SMILES C1(N(C(C(C(N1)=O)C(C#CCC)C)=O)C)=O
Spectrum/Structure Validation Score (Vapor Phase IR) 0.982019