CID 5484331

6-(ethylsulfonyl)purine

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]+ 213.04408 143.8
[M+Na]+ 235.02602 156.5
[M-H]- 211.02952 143.2
[M+NH4]+ 230.07062 160.4
[M+K]+ 250.99996 152.2
[M+H-H2O]+ 195.03406 137.2
[M+HCOO]- 257.03500 158.6
[M+CH3COO]- 271.05065 179.0
[M+Na-2H]- 233.01147 150.4
[M]+ 212.03625 147.8
[M]- 212.03735 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.