CID 16725891

Chembl248465

Structural Information

Molecular Formula
C18H14ClN5S
SMILES
C1=CC(=CN=C1)CN2C3=C(C=N2)C(=NC=N3)SCC4=CC=C(C=C4)Cl
InChI
InChI=1S/C18H14ClN5S/c19-15-5-3-13(4-6-15)11-25-18-16-9-23-24(17(16)21-12-22-18)10-14-2-1-7-20-8-14/h1-9,12H,10-11H2
InChIKey
WQXRSDNMKOWLSB-UHFFFAOYSA-N
Compound name
4-[(4-chlorophenyl)methylsulfanyl]-1-(pyridin-3-ylmethyl)pyrazolo[3,4-d]pyrimidine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

367.06586 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 368.07314 182.0
[M+Na]+ 390.05508 194.9
[M-H]- 366.05858 186.9
[M+NH4]+ 385.09968 192.0
[M+K]+ 406.02902 185.6
[M+H-H2O]+ 350.06312 171.1
[M+HCOO]- 412.06406 192.1
[M+CH3COO]- 426.07971 192.2
[M+Na-2H]- 388.04053 185.5
[M]+ 367.06531 188.4
[M]- 367.06641 188.4
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

No patent data available for this compound.