CID 135564531

Simurosertib

Structural Information

Molecular Formula
C17H19N5OS
SMILES
CC1=C(C=NN1)C2=CC3=C(S2)C(=O)NC(=N3)[C@@H]4CC5CCN4CC5
InChI
InChI=1S/C17H19N5OS/c1-9-11(8-18-21-9)14-7-12-15(24-14)17(23)20-16(19-12)13-6-10-2-4-22(13)5-3-10/h7-8,10,13H,2-6H2,1H3,(H,18,21)(H,19,20,23)/t13-/m0/s1
InChIKey
XGVXKJKTISMIOW-ZDUSSCGKSA-N
Compound name
2-[(2S)-1-azabicyclo[2.2.2]octan-2-yl]-6-(5-methyl-1H-pyrazol-4-yl)-3H-thieno[3,2-d]pyrimidin-4-one
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

9
References

65280
Patents

341.13104 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 342.13832 172.2
[M+Na]+ 364.12026 185.1
[M+NH4]+ 359.16486 181.2
[M+K]+ 380.09420 179.6
[M-H]- 340.12376 171.6
[M+Na-2H]- 362.10571 171.5
[M]+ 341.13049 174.3
[M]- 341.13159 174.3
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