CID 216239

Sorafenib

Structural Information

Molecular Formula
C21H16ClF3N4O3
SMILES
CNC(=O)C1=NC=CC(=C1)OC2=CC=C(C=C2)NC(=O)NC3=CC(=C(C=C3)Cl)C(F)(F)F
InChI
InChI=1S/C21H16ClF3N4O3/c1-26-19(30)18-11-15(8-9-27-18)32-14-5-2-12(3-6-14)28-20(31)29-13-4-7-17(22)16(10-13)21(23,24)25/h2-11H,1H3,(H,26,30)(H2,28,29,31)
InChIKey
MLDQJTXFUGDVEO-UHFFFAOYSA-N
Compound name
4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-methylpyridine-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
8
Annotation Hits

8865
References

62360
Patents

464.0863 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 465.09358 198.4
[M+Na]+ 487.07552 207.5
[M+NH4]+ 482.12012 201.3
[M+K]+ 503.04946 202.3
[M-H]- 463.07902 199.0
[M+Na-2H]- 485.06097 204.8
[M]+ 464.08575 199.6
[M]- 464.08685 199.6
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