CID 5484333

Purine, 6-(butylsulfonyl)-

Structural Information

Molecular Formula
C9H12N4O2S
SMILES
CCCCS(=O)(=O)C1=NC=NC2=C1NC=N2
InChI
InChI=1S/C9H12N4O2S/c1-2-3-4-16(14,15)9-7-8(11-5-10-7)12-6-13-9/h5-6H,2-4H2,1H3,(H,10,11,12,13)
InChIKey
YEIJIKCGOXNLAD-UHFFFAOYSA-N
Compound name
6-butylsulfonyl-7H-purine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

240.0681 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 241.07538 152.4
[M+Na]+ 263.05732 164.2
[M-H]- 239.06082 151.5
[M+NH4]+ 258.10192 167.9
[M+K]+ 279.03126 159.5
[M+H-H2O]+ 223.06536 145.4
[M+HCOO]- 285.06630 166.6
[M+CH3COO]- 299.08195 184.9
[M+Na-2H]- 261.04277 158.1
[M]+ 240.06755 157.1
[M]- 240.06865 157.1
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.