CID 6450551

Axitinib

Structural Information

Molecular Formula
C22H18N4OS
SMILES
CNC(=O)C1=CC=CC=C1SC2=CC3=C(C=C2)C(=NN3)/C=C/C4=CC=CC=N4
InChI
InChI=1S/C22H18N4OS/c1-23-22(27)18-7-2-3-8-21(18)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
RITAVMQDGBJQJZ-FMIVXFBMSA-N
Compound name
N-methyl-2-[[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]sulfanyl]benzamide
Related CIDs

2D Structure

compound 2d structure
7
Annotation Hits

1059
References

44481
Patents

386.12012 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 387.12740 191.0
[M+Na]+ 409.10934 200.2
[M-H]- 385.11284 197.1
[M+NH4]+ 404.15394 200.9
[M+K]+ 425.08328 190.9
[M+H-H2O]+ 369.11738 181.2
[M+HCOO]- 431.11832 206.4
[M+CH3COO]- 445.13397 200.1
[M+Na-2H]- 407.09479 193.3
[M]+ 386.11957 193.1
[M]- 386.12067 193.1
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