CID 16729539

Chembl247369

Structural Information

Molecular Formula
C19H15ClN4S
SMILES
C1=CC=C(C=C1)CN2C3=C(C=N2)C(=NC=N3)SCC4=CC=C(C=C4)Cl
InChI
InChI=1S/C19H15ClN4S/c20-16-8-6-15(7-9-16)12-25-19-17-10-23-24(18(17)21-13-22-19)11-14-4-2-1-3-5-14/h1-10,13H,11-12H2
InChIKey
LPXCNAQKWUKNBK-UHFFFAOYSA-N
Compound name
1-benzyl-4-[(4-chlorophenyl)methylsulfanyl]pyrazolo[3,4-d]pyrimidine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

366.0706 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 367.07788 182.8
[M+Na]+ 389.05982 195.3
[M-H]- 365.06332 188.9
[M+NH4]+ 384.10442 194.2
[M+K]+ 405.03376 186.1
[M+H-H2O]+ 349.06786 172.4
[M+HCOO]- 411.06880 194.0
[M+CH3COO]- 425.08445 193.3
[M+Na-2H]- 387.04527 185.9
[M]+ 366.07005 189.3
[M]- 366.07115 189.3
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

No patent data available for this compound.