CID 3721673

25934-58-1

Structural Information

Molecular Formula
C17H28N4O2S
SMILES
CCCCCCCCCCSC1=NC2=C(N1C)C(=O)NC(=O)N2C
InChI
InChI=1S/C17H28N4O2S/c1-4-5-6-7-8-9-10-11-12-24-17-18-14-13(20(17)2)15(22)19-16(23)21(14)3/h4-12H2,1-3H3,(H,19,22,23)
InChIKey
GAAPNDHMKKDURC-UHFFFAOYSA-N
Compound name
8-decylsulfanyl-3,7-dimethylpurine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

352.1933 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 353.20058 184.9
[M+Na]+ 375.18252 196.0
[M-H]- 351.18602 183.6
[M+NH4]+ 370.22712 196.8
[M+K]+ 391.15646 188.9
[M+H-H2O]+ 335.19056 176.9
[M+HCOO]- 397.19150 197.8
[M+CH3COO]- 411.20715 212.8
[M+Na-2H]- 373.16797 183.1
[M]+ 352.19275 194.4
[M]- 352.19385 194.4
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.