CID 16729517

4-allylsulfanyl-1h-pyrazolo[3,4-d]pyrimidine

Structural Information

Molecular Formula
C8H8N4S
SMILES
C=CCSC1=NC=NC2=C1C=NN2
InChI
InChI=1S/C8H8N4S/c1-2-3-13-8-6-4-11-12-7(6)9-5-10-8/h2,4-5H,1,3H2,(H,9,10,11,12)
InChIKey
XWSSJJLSHJVYQB-UHFFFAOYSA-N
Compound name
4-prop-2-enylsulfanyl-1H-pyrazolo[5,4-d]pyrimidine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

192.04697 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 193.054246 137.9
[M+Na]+ 215.036188 150.2
[M-H]- 191.039694 136.8
[M+NH4]+ 210.080793 155.5
[M+K]+ 231.010128 144.9
[M+H-H2O]+ 175.044230 130.7
[M+HCOO]- 237.045171 153.6
[M+CH3COO]- 251.060821 150.7
[M+Na-2H]- 213.021636 143.3
[M]+ 192.04642142 140.8
[M]- 192.04751858 140.8
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.