CID 5484332

Purine, 6-(propylsulfonyl)-

Structural Information

Molecular Formula
C8H10N4O2S
SMILES
CCCS(=O)(=O)C1=NC=NC2=C1NC=N2
InChI
InChI=1S/C8H10N4O2S/c1-2-3-15(13,14)8-6-7(10-4-9-6)11-5-12-8/h4-5H,2-3H2,1H3,(H,9,10,11,12)
InChIKey
KZBFHFNSOGTTKK-UHFFFAOYSA-N
Compound name
6-propylsulfonyl-7H-purine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

226.05244 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 227.05972 148.1
[M+Na]+ 249.04166 160.4
[M-H]- 225.04516 147.3
[M+NH4]+ 244.08626 164.1
[M+K]+ 265.01560 155.9
[M+H-H2O]+ 209.04970 141.3
[M+HCOO]- 271.05064 162.6
[M+CH3COO]- 285.06629 181.9
[M+Na-2H]- 247.02711 154.3
[M]+ 226.05189 152.5
[M]- 226.05299 152.5
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.