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N(4)-(o-toluoyl)-cytosine

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

N(4)-(o-toluoyl)-cytosine
SpectraBase Compound ID CaKqSacdzFu
InChI InChI=1S/C12H11N3O2/c1-8-4-2-3-5-9(8)11(16)14-10-6-7-13-12(17)15-10/h2-7H,1H3,(H2,13,14,15,16,17)
InChIKey RSCDYMIRBROPFY-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 6bJDwHgGPTL
Name N(4)-(o-Toluoyl)-cytosine
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/c1-8-4-2-3-5-9(8)11(16)14-10-6-7-13-12(17)15-10/h2-7H,1H3,(H2,13,14,15,16,17)
InChIKey RSCDYMIRBROPFY-UHFFFAOYSA-N
Molecular Weight 229.239 g/mol
SMILES C1(N=CC=C(N1)NC(C=1C(=CC=CC1)C)=O)=O
Spectrum/Structure Validation Score (Vapor Phase IR) 0.97053