CID 5484331

Purine, 6-(ethylsulfonyl)-

Structural Information

Molecular Formula
C7H8N4O2S
SMILES
CCS(=O)(=O)C1=NC=NC2=C1NC=N2
InChI
InChI=1S/C7H8N4O2S/c1-2-14(12,13)7-5-6(9-3-8-5)10-4-11-7/h3-4H,2H2,1H3,(H,8,9,10,11)
InChIKey
RVSSFECMBRQIOD-UHFFFAOYSA-N
Compound name
6-ethylsulfonyl-7H-purine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

212.0368 Da
Monoisotopic Mass

0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 213.044076 143.8
[M+Na]+ 235.026018 156.5
[M-H]- 211.029524 143.2
[M+NH4]+ 230.070623 160.4
[M+K]+ 250.999958 152.2
[M+H-H2O]+ 195.034060 137.2
[M+HCOO]- 257.035001 158.6
[M+CH3COO]- 271.050651 179.0
[M+Na-2H]- 233.011466 150.4
[M]+ 212.03625142 147.8
[M]- 212.03734858 147.8
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.