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
2
Annotation Hits

2
References

109
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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.