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]+ 371.136576 185.4
[M+Na]+ 393.118518 191.1
[M-H]- 369.122024 190.7
[M+NH4]+ 388.163123 196.3
[M+K]+ 409.092458 184.5
[M+H-H2O]+ 353.126560 173.1
[M+HCOO]- 415.127501 205.2
[M+CH3COO]- 429.143151 219.6
[M+Na-2H]- 391.103966 189.3
[M]+ 370.12875142 179.8
[M]- 370.12984858 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.