CID 11718015

Chembl382465

Structural Information

Molecular Formula
C20H16F3N3O2
SMILES
C1=CC=C(C=C1)COC2=C(N=CC=C2)NC(=O)NC3=CC=C(C=C3)C(F)(F)F
InChI
InChI=1S/C20H16F3N3O2/c21-20(22,23)15-8-10-16(11-9-15)25-19(27)26-18-17(7-4-12-24-18)28-13-14-5-2-1-3-6-14/h1-12H,13H2,(H2,24,25,26,27)
InChIKey
DWYHFAYKROMOTJ-UHFFFAOYSA-N
Compound name
1-(3-phenylmethoxypyridin-2-yl)-3-[4-(trifluoromethyl)phenyl]urea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

2
Patents

387.11948 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 388.12676 188.0
[M+Na]+ 410.10870 193.9
[M-H]- 386.11220 192.2
[M+NH4]+ 405.15330 196.7
[M+K]+ 426.08264 187.9
[M+H-H2O]+ 370.11674 174.7
[M+HCOO]- 432.11768 207.0
[M+CH3COO]- 446.13333 221.4
[M+Na-2H]- 408.09415 192.9
[M]+ 387.11893 183.9
[M]- 387.12003 183.9
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