CID 16729556

Chembl396332

Structural Information

Molecular Formula
C15H15N5S
SMILES
C=CCCSC1=NC=NC2=C1C=NN2CC3=CN=CC=C3
InChI
InChI=1S/C15H15N5S/c1-2-3-7-21-15-13-9-19-20(14(13)17-11-18-15)10-12-5-4-6-16-8-12/h2,4-6,8-9,11H,1,3,7,10H2
InChIKey
OCTQCKHSRDIUEB-UHFFFAOYSA-N
Compound name
4-but-3-enylsulfanyl-1-(pyridin-3-ylmethyl)pyrazolo[3,4-d]pyrimidine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

297.10483 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 298.11211 167.7
[M+Na]+ 320.09405 179.7
[M-H]- 296.09755 169.5
[M+NH4]+ 315.13865 180.1
[M+K]+ 336.06799 172.3
[M+H-H2O]+ 280.10209 157.9
[M+HCOO]- 342.10303 182.6
[M+CH3COO]- 356.11868 178.6
[M+Na-2H]- 318.07950 171.5
[M]+ 297.10428 173.0
[M]- 297.10538 173.0
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

No patent data available for this compound.