PubChemLite - Sorafenib (C21H16ClF3N4O3)

Structural Information

Molecular Formula

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

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	465.09358	204.2
[M+Na]+	487.07552	211.2
[M-H]-	463.07902	209.0
[M+NH4]+	482.12012	210.8
[M+K]+	503.04946	204.8
[M+H-H2O]+	447.08356	191.6
[M+HCOO]-	509.08450	218.9
[M+CH3COO]-	523.10015	237.3
[M+Na-2H]-	485.06097	206.5
[M]+	464.08575	203.5
[M]-	464.08685	203.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

465.09358

204.2

[M+Na]+

487.07552

211.2

[M-H]-

463.07902

209.0

[M+NH4]+

482.12012

210.8

[M+K]+

503.04946

204.8

[M+H-H2O]+

447.08356

191.6

[M+HCOO]-

509.08450

218.9

[M+CH3COO]-

523.10015

237.3

[M+Na-2H]-

485.06097

206.5

[M]+

464.08575

203.5

[M]-

464.08685

203.5

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

Sorafenib

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe