CID 10151557

N-desmethyl sorafenib

Structural Information

Molecular Formula
C20H14ClF3N4O3
SMILES
C1=CC(=CC=C1NC(=O)NC2=CC(=C(C=C2)Cl)C(F)(F)F)OC3=CC(=NC=C3)C(=O)N
InChI
InChI=1S/C20H14ClF3N4O3/c21-16-6-3-12(9-15(16)20(22,23)24)28-19(30)27-11-1-4-13(5-2-11)31-14-7-8-26-17(10-14)18(25)29/h1-10H,(H2,25,29)(H2,27,28,30)
InChIKey
UAEWBZYTKIMYRQ-UHFFFAOYSA-N
Compound name
4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]pyridine-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

200
Patents

450.07065 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 451.07793 199.8
[M+Na]+ 473.05987 207.2
[M-H]- 449.06337 204.3
[M+NH4]+ 468.10447 206.7
[M+K]+ 489.03381 200.7
[M+H-H2O]+ 433.06791 187.5
[M+HCOO]- 495.06885 214.2
[M+CH3COO]- 509.08450 234.6
[M+Na-2H]- 471.04532 201.6
[M]+ 450.07010 197.9
[M]- 450.07120 197.9
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