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]+ 241.075376 152.4
[M+Na]+ 263.057318 164.2
[M-H]- 239.060824 151.5
[M+NH4]+ 258.101923 167.9
[M+K]+ 279.031258 159.5
[M+H-H2O]+ 223.065360 145.4
[M+HCOO]- 285.066301 166.6
[M+CH3COO]- 299.081951 184.9
[M+Na-2H]- 261.042766 158.1
[M]+ 240.06755142 157.1
[M]- 240.06864858 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.