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[3,4-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]+ 193.05425 137.9
[M+Na]+ 215.03619 150.2
[M-H]- 191.03969 136.8
[M+NH4]+ 210.08079 155.5
[M+K]+ 231.01013 144.9
[M+H-H2O]+ 175.04423 130.7
[M+HCOO]- 237.04517 153.6
[M+CH3COO]- 251.06082 150.7
[M+Na-2H]- 213.02164 143.3
[M]+ 192.04642 140.8
[M]- 192.04752 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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.