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N2-Benzoyl-5-methylisocytosine

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

N2-Benzoyl-5-methylisocytosine
SpectraBase Compound ID LT55Fr8tdbE
InChI InChI=1S/C12H11N3O2/c1-8-7-13-12(14-10(8)16)15-11(17)9-5-3-2-4-6-9/h2-7H,1H3,(H2,13,14,15,16,17)
InChIKey HOPIFAUDYNCMKT-UHFFFAOYSA-N
Mol Weight 229.24 g/mol
Molecular Formula C12H11N3O2
Exact Mass 229.085127 g/mol

Vapor Phase (Gas) Infrared Spectrum

Vapor Phase (Gas) Infrared Spectrum

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SpectraBase Spectrum ID K8ZgeyMwkbX
Name N2-Benzoyl-5-methylisocytosine
Comments Computed using SmartSpectra Model v1.42
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 229.085126604 u
Formula C12H11N3O2
InChI InChI=1S/C12H11N3O2/c1-8-7-13-12(14-10(8)16)15-11(17)9-5-3-2-4-6-9/h2-7H,1H3,(H2,13,14,15,16,17)
InChIKey HOPIFAUDYNCMKT-UHFFFAOYSA-N
Molecular Weight 229.239 g/mol
SMILES C1=C(C(N=C(NC(C2=CC=CC=C2)=O)N1)=O)C
Spectrum/Structure Validation Score (Vapor Phase IR) 0.89828