CID 3509841

1-(p-tolyl)-3-pyrimidin-2-yl-urea

Structural Information

Molecular Formula
C12H12N4O
SMILES
CC1=CC=C(C=C1)NC(=O)NC2=NC=CC=N2
InChI
InChI=1S/C12H12N4O/c1-9-3-5-10(6-4-9)15-12(17)16-11-13-7-2-8-14-11/h2-8H,1H3,(H2,13,14,15,16,17)
InChIKey
MIYRQSLQDWXCQG-UHFFFAOYSA-N
Compound name
1-(4-methylphenyl)-3-pyrimidin-2-ylurea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

228.1011 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 229.10838 150.1
[M+Na]+ 251.09032 156.9
[M-H]- 227.09382 154.3
[M+NH4]+ 246.13492 164.5
[M+K]+ 267.06426 153.3
[M+H-H2O]+ 211.09836 140.8
[M+HCOO]- 273.09930 174.0
[M+CH3COO]- 287.11495 193.1
[M+Na-2H]- 249.07577 158.5
[M]+ 228.10055 148.4
[M]- 228.10165 148.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.