CID 17282398

853318-49-7

Structural Information

Molecular Formula
C13H11F3N4O
SMILES
CC1=NC(=NC=C1)NC(=O)NC2=CC=CC(=C2)C(F)(F)F
InChI
InChI=1S/C13H11F3N4O/c1-8-5-6-17-11(18-8)20-12(21)19-10-4-2-3-9(7-10)13(14,15)16/h2-7H,1H3,(H2,17,18,19,20,21)
InChIKey
VGBFGFUUVATJEE-UHFFFAOYSA-N
Compound name
1-(4-methylpyrimidin-2-yl)-3-[3-(trifluoromethyl)phenyl]urea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

296.0885 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 297.09578 164.0
[M+Na]+ 319.07772 172.0
[M-H]- 295.08122 164.6
[M+NH4]+ 314.12232 175.9
[M+K]+ 335.05166 167.2
[M+H-H2O]+ 279.08576 152.3
[M+HCOO]- 341.08670 182.7
[M+CH3COO]- 355.10235 205.2
[M+Na-2H]- 317.06317 170.0
[M]+ 296.08795 159.1
[M]- 296.08905 159.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.