CID 16729529

Chembl430197

Structural Information

Molecular Formula
C15H14N4S
SMILES
C=CCN1C2=C(C=N1)C(=NC=N2)SCC3=CC=CC=C3
InChI
InChI=1S/C15H14N4S/c1-2-8-19-14-13(9-18-19)15(17-11-16-14)20-10-12-6-4-3-5-7-12/h2-7,9,11H,1,8,10H2
InChIKey
HEFJXESEQWKVPW-UHFFFAOYSA-N
Compound name
4-benzylsulfanyl-1-prop-2-enylpyrazolo[5,4-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]+ 283.101176 163.5
[M+Na]+ 305.083118 175.4
[M-H]- 281.086624 166.7
[M+NH4]+ 300.127723 177.9
[M+K]+ 321.057058 168.3
[M+H-H2O]+ 265.091160 154.4
[M+HCOO]- 327.092101 179.8
[M+CH3COO]- 341.107751 175.2
[M+Na-2H]- 303.068566 167.5
[M]+ 282.09335142 168.4
[M]- 282.09444858 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.