CID 16729531

Chembl245963

Structural Information

Molecular Formula
C15H16N4S
SMILES
CCCN1C2=C(C=N1)C(=NC=N2)SCC3=CC=CC=C3
InChI
InChI=1S/C15H16N4S/c1-2-8-19-14-13(9-18-19)15(17-11-16-14)20-10-12-6-4-3-5-7-12/h3-7,9,11H,2,8,10H2,1H3
InChIKey
YSDCJDBZZMLXKN-UHFFFAOYSA-N
Compound name
4-benzylsulfanyl-1-propylpyrazolo[3,4-d]pyrimidine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

284.10956 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 285.11684 163.9
[M+Na]+ 307.09878 175.5
[M-H]- 283.10228 167.0
[M+NH4]+ 302.14338 178.3
[M+K]+ 323.07272 169.0
[M+H-H2O]+ 267.10682 154.7
[M+HCOO]- 329.10776 180.0
[M+CH3COO]- 343.12341 175.5
[M+Na-2H]- 305.08423 167.9
[M]+ 284.10901 169.5
[M]- 284.11011 169.5
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.