CID 16729519

Chembl247170

Structural Information

Molecular Formula
C15H14N4S
SMILES
C=CCSC1=NC=NC2=C1C=NN2CC3=CC=CC=C3
InChI
InChI=1S/C15H14N4S/c1-2-8-20-15-13-9-18-19(14(13)16-11-17-15)10-12-6-4-3-5-7-12/h2-7,9,11H,1,8,10H2
InChIKey
BFZJIJHLVIDJBA-UHFFFAOYSA-N
Compound name
1-benzyl-4-prop-2-enylsulfanylpyrazolo[3,4-d]pyrimidine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

282.0939 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 283.10118 163.5
[M+Na]+ 305.08312 175.4
[M-H]- 281.08662 166.7
[M+NH4]+ 300.12772 177.9
[M+K]+ 321.05706 168.3
[M+H-H2O]+ 265.09116 154.4
[M+HCOO]- 327.09210 179.8
[M+CH3COO]- 341.10775 175.2
[M+Na-2H]- 303.06857 167.5
[M]+ 282.09335 168.4
[M]- 282.09445 168.4
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.