CID 3120033

7-hexyl-3-methyl-8-(methylsulfanyl)-3,7-dihydro-1h-purine-2,6-dione

Structural Information

Molecular Formula
C13H20N4O2S
SMILES
CCCCCCN1C2=C(N=C1SC)N(C(=O)NC2=O)C
InChI
InChI=1S/C13H20N4O2S/c1-4-5-6-7-8-17-9-10(14-13(17)20-3)16(2)12(19)15-11(9)18/h4-8H2,1-3H3,(H,15,18,19)
InChIKey
KHGDJNDYZOVDEV-UHFFFAOYSA-N
Compound name
7-hexyl-3-methyl-8-methylsulfanylpurine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

296.1307 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 297.13798 167.9
[M+Na]+ 319.11992 180.9
[M-H]- 295.12342 167.4
[M+NH4]+ 314.16452 182.1
[M+K]+ 335.09386 174.7
[M+H-H2O]+ 279.12796 160.7
[M+HCOO]- 341.12890 182.1
[M+CH3COO]- 355.14455 201.1
[M+Na-2H]- 317.10537 168.0
[M]+ 296.13015 176.1
[M]- 296.13125 176.1
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.