PubChemLite - Sorafenib n-oxide (C21H16ClF3N4O4)

Structural Information

Molecular Formula

SMILES

CNC(=O)C1=[N+](C=CC(=C1)OC2=CC=C(C=C2)NC(=O)NC3=CC(=C(C=C3)Cl)C(F)(F)F)[O-]

InChI

InChI=1S/C21H16ClF3N4O4/c1-26-19(30)18-11-15(8-9-29(18)32)33-14-5-2-12(3-6-14)27-20(31)28-13-4-7-17(22)16(10-13)21(23,24)25/h2-11H,1H3,(H,26,30)(H2,27,28,31)

InChIKey

BQAZCCVUZDIZDC-UHFFFAOYSA-N

Compound name

4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-methyl-1-oxidopyridin-1-ium-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]+	481.08848	193.7
[M+Na]+	503.07042	204.0
[M+NH4]+	498.11502	196.6
[M+K]+	519.04436	201.3
[M-H]-	479.07392	195.1
[M+Na-2H]-	501.05587	199.9
[M]+	480.08065	195.3
[M]-	480.08175	195.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

481.08848

193.7

[M+Na]+

503.07042

204.0

[M+NH4]+

498.11502

196.6

[M+K]+

519.04436

201.3

[M-H]-

479.07392

195.1

[M+Na-2H]-

501.05587

199.9

[M]+

480.08065

195.3

[M]-

480.08175

195.3

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

Sorafenib n-oxide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe