CID 70688629

Sc-43

Structural Information

Molecular Formula
C21H13ClF3N3O2
SMILES
C1=CC(=CC(=C1)OC2=CC=C(C=C2)C#N)NC(=O)NC3=CC(=C(C=C3)Cl)C(F)(F)F
InChI
InChI=1S/C21H13ClF3N3O2/c22-19-9-6-15(11-18(19)21(23,24)25)28-20(29)27-14-2-1-3-17(10-14)30-16-7-4-13(12-26)5-8-16/h1-11H,(H2,27,28,29)
InChIKey
QIBWSQJZKMUZAK-UHFFFAOYSA-N
Compound name
1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-(4-cyanophenoxy)phenyl]urea
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

2
References

22
Patents

431.06485 Da
Monoisotopic Mass

6.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 432.07213 202.9
[M+Na]+ 454.05407 213.1
[M-H]- 430.05757 206.5
[M+NH4]+ 449.09867 211.2
[M+K]+ 470.02801 204.1
[M+H-H2O]+ 414.06211 185.4
[M+HCOO]- 476.06305 215.1
[M+CH3COO]- 490.07870 236.1
[M+Na-2H]- 452.03952 203.6
[M]+ 431.06430 196.5
[M]- 431.06540 196.5
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