CID 45051126

853318-59-9

Structural Information

Molecular Formula
C21H17F3N2O
SMILES
C1=CC=C(C=C1)CC2=CC=CC=C2NC(=O)NC3=CC=CC(=C3)C(F)(F)F
InChI
InChI=1S/C21H17F3N2O/c22-21(23,24)17-10-6-11-18(14-17)25-20(27)26-19-12-5-4-9-16(19)13-15-7-2-1-3-8-15/h1-12,14H,13H2,(H2,25,26,27)
InChIKey
YEWCFJREKQEVPL-UHFFFAOYSA-N
Compound name
1-(2-benzylphenyl)-3-[3-(trifluoromethyl)phenyl]urea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

370.1293 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 371.13658 185.4
[M+Na]+ 393.11852 191.1
[M-H]- 369.12202 190.7
[M+NH4]+ 388.16312 196.3
[M+K]+ 409.09246 184.5
[M+H-H2O]+ 353.12656 173.1
[M+HCOO]- 415.12750 205.2
[M+CH3COO]- 429.14315 219.6
[M+Na-2H]- 391.10397 189.3
[M]+ 370.12875 179.8
[M]- 370.12985 179.8
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.