CID 86278350

Axitinib sulfoxide

Structural Information

Molecular Formula
C22H18N4O2S
SMILES
CNC(=O)C1=CC=CC=C1S(=O)C2=CC3=C(C=C2)C(=NN3)/C=C/C4=CC=CC=N4
InChI
InChI=1S/C22H18N4O2S/c1-23-22(27)18-7-2-3-8-21(18)29(28)16-10-11-17-19(25-26-20(17)14-16)12-9-15-6-4-5-13-24-15/h2-14H,1H3,(H,23,27)(H,25,26)/b12-9+
InChIKey
MAHSNFBPPYMWFB-FMIVXFBMSA-N
Compound name
N-methyl-2-[[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]sulfinyl]benzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

402.11505 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 403.12233 194.3
[M+Na]+ 425.10427 203.0
[M-H]- 401.10777 200.6
[M+NH4]+ 420.14887 203.2
[M+K]+ 441.07821 194.4
[M+H-H2O]+ 385.11231 184.6
[M+HCOO]- 447.11325 208.9
[M+CH3COO]- 461.12890 203.0
[M+Na-2H]- 423.08972 195.7
[M]+ 402.11450 196.5
[M]- 402.11560 196.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe