CID 4246686

1-(2-benzoyl-4-chloro-phenyl)-3-[3-(trifluoromethyl)phenyl]urea

Structural Information

Molecular Formula
C21H14ClF3N2O2
SMILES
C1=CC=C(C=C1)C(=O)C2=C(C=CC(=C2)Cl)NC(=O)NC3=CC=CC(=C3)C(F)(F)F
InChI
InChI=1S/C21H14ClF3N2O2/c22-15-9-10-18(17(12-15)19(28)13-5-2-1-3-6-13)27-20(29)26-16-8-4-7-14(11-16)21(23,24)25/h1-12H,(H2,26,27,29)
InChIKey
WTJTVMFNUPKMAW-UHFFFAOYSA-N
Compound name
1-(2-benzoyl-4-chlorophenyl)-3-[3-(trifluoromethyl)phenyl]urea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

418.06958 Da
Monoisotopic Mass

5.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 419.07686 193.8
[M+Na]+ 441.05880 201.2
[M-H]- 417.06230 199.6
[M+NH4]+ 436.10340 203.8
[M+K]+ 457.03274 193.7
[M+H-H2O]+ 401.06684 182.5
[M+HCOO]- 463.06778 208.6
[M+CH3COO]- 477.08343 226.6
[M+Na-2H]- 439.04425 195.6
[M]+ 418.06903 191.6
[M]- 418.07013 191.6
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

patents stripe