CID 310444

1-pyrimidin-2-yl-3-(3-trifluoromethyl-phenyl)-urea

Structural Information

Molecular Formula
C12H9F3N4O
SMILES
C1=CC(=CC(=C1)NC(=O)NC2=NC=CC=N2)C(F)(F)F
InChI
InChI=1S/C12H9F3N4O/c13-12(14,15)8-3-1-4-9(7-8)18-11(20)19-10-16-5-2-6-17-10/h1-7H,(H2,16,17,18,19,20)
InChIKey
BIWIPAFIUDLXFI-UHFFFAOYSA-N
Compound name
1-pyrimidin-2-yl-3-[3-(trifluoromethyl)phenyl]urea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

9
Patents

282.07285 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 283.08013 158.6
[M+Na]+ 305.06207 166.1
[M-H]- 281.06557 159.0
[M+NH4]+ 300.10667 170.8
[M+K]+ 321.03601 161.5
[M+H-H2O]+ 265.07011 146.9
[M+HCOO]- 327.07105 177.7
[M+CH3COO]- 341.08670 201.0
[M+Na-2H]- 303.04752 165.9
[M]+ 282.07230 153.0
[M]- 282.07340 153.0
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

patents stripe