CID 16729538

Chembl245594

Structural Information

Molecular Formula
C12H9ClN4S
SMILES
C1=CC(=CC=C1CSC2=NC=NC3=C2C=NN3)Cl
InChI
InChI=1S/C12H9ClN4S/c13-9-3-1-8(2-4-9)6-18-12-10-5-16-17-11(10)14-7-15-12/h1-5,7H,6H2,(H,14,15,16,17)
InChIKey
PLJUJFZVDQOUJK-UHFFFAOYSA-N
Compound name
4-[(4-chlorophenyl)methylsulfanyl]-1H-pyrazolo[3,4-d]pyrimidine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

276.02365 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 277.03093 155.9
[M+Na]+ 299.01287 168.9
[M-H]- 275.01637 158.0
[M+NH4]+ 294.05747 170.8
[M+K]+ 314.98681 161.1
[M+H-H2O]+ 259.02091 147.9
[M+HCOO]- 321.02185 166.8
[M+CH3COO]- 335.03750 167.8
[M+Na-2H]- 296.99832 160.7
[M]+ 276.02310 160.6
[M]- 276.02420 160.6
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.