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5-(4-Fluorophenyl)-1-methyl-3H,5H,6H,8H-[1,3]diazino[4,5-D]pyrimidine-2,4,7-trione
SpectraBase Compound ID 5DRFjmteaK5
InChI InChI=1S/C13H11FN4O3/c1-18-10-8(11(19)17-13(18)21)9(15-12(20)16-10)6-2-4-7(14)5-3-6/h2-5,9H,1H3,(H2,15,16,20)(H,17,19,21)
InChIKey VMBDWXLGYUTBKZ-UHFFFAOYSA-N
Mol Weight 290.25 g/mol
Molecular Formula C13H11FN4O3
Exact Mass 290.081518 g/mol

Vapor Phase (Gas) Infrared Spectrum

Vapor Phase (Gas) Infrared Spectrum

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SpectraBase Spectrum ID OIMLQ4cJs0
Name 5-(4-Fluorophenyl)-1-methyl-3H,5H,6H,8H-[1,3]diazino[4,5-D]pyrimidine-2,4,7-trione
Comments Computed using SmartSpectra Model v1.42
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 290.081518390 u
Formula C13H11FN4O3
InChI InChI=1S/C13H11FN4O3/c1-18-10-8(11(19)17-13(18)21)9(15-12(20)16-10)6-2-4-7(14)5-3-6/h2-5,9H,1H3,(H2,15,16,20)(H,17,19,21)
InChIKey VMBDWXLGYUTBKZ-UHFFFAOYSA-N
Molecular Weight 290.254 g/mol
SMILES C1(=CC=C(C=C1)C1C=2C(NC(N(C)C2NC(N1)=O)=O)=O)F
Spectrum/Structure Validation Score (Vapor Phase IR) 0.963025