CID 16729527

Chembl391819

Structural Information

Molecular Formula
C14H13N5S
SMILES
C=CCSC1=NC=NC2=C1C=NN2CC3=CN=CC=C3
InChI
InChI=1S/C14H13N5S/c1-2-6-20-14-12-8-18-19(13(12)16-10-17-14)9-11-4-3-5-15-7-11/h2-5,7-8,10H,1,6,9H2
InChIKey
PWGJMNRCTBSJEY-UHFFFAOYSA-N
Compound name
4-prop-2-enylsulfanyl-1-(pyridin-3-ylmethyl)pyrazolo[3,4-d]pyrimidine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

283.08917 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 284.09645 163.5
[M+Na]+ 306.07839 176.0
[M-H]- 282.08189 165.5
[M+NH4]+ 301.12299 176.5
[M+K]+ 322.05233 168.8
[M+H-H2O]+ 266.08643 154.0
[M+HCOO]- 328.08737 178.7
[M+CH3COO]- 342.10302 174.8
[M+Na-2H]- 304.06384 167.8
[M]+ 283.08862 168.5
[M]- 283.08972 168.5
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.