CID 16729565

Chembl393658

Structural Information

Molecular Formula
C18H15N5S
SMILES
C1=CC=C(C=C1)CN2C3=C(C=N2)C(=NC=N3)SCC4=CN=CC=C4
InChI
InChI=1S/C18H15N5S/c1-2-5-14(6-3-1)11-23-17-16(10-22-23)18(21-13-20-17)24-12-15-7-4-8-19-9-15/h1-10,13H,11-12H2
InChIKey
YFEJBJOFUWTZLA-UHFFFAOYSA-N
Compound name
1-benzyl-4-(pyridin-3-ylmethylsulfanyl)pyrazolo[3,4-d]pyrimidine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

333.10483 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 334.11211 175.8
[M+Na]+ 356.09405 187.5
[M-H]- 332.09755 180.7
[M+NH4]+ 351.13865 186.1
[M+K]+ 372.06799 179.1
[M+H-H2O]+ 316.10209 164.9
[M+HCOO]- 378.10303 190.8
[M+CH3COO]- 392.11868 186.2
[M+Na-2H]- 354.07950 180.6
[M]+ 333.10428 180.0
[M]- 333.10538 180.0
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.