CID 3132413

333435-94-2

Structural Information

Molecular Formula
C17H26N4O2S
SMILES
CCCCCCSC1=NC2=C(N1CC(=C)C)C(=O)N(C(=O)N2C)C
InChI
InChI=1S/C17H26N4O2S/c1-6-7-8-9-10-24-16-18-14-13(21(16)11-12(2)3)15(22)20(5)17(23)19(14)4/h2,6-11H2,1,3-5H3
InChIKey
YBCBWVLGPPNDMI-UHFFFAOYSA-N
Compound name
8-hexylsulfanyl-1,3-dimethyl-7-(2-methylprop-2-enyl)purine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

350.17764 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 351.18492 183.8
[M+Na]+ 373.16686 196.1
[M-H]- 349.17036 184.4
[M+NH4]+ 368.21146 196.5
[M+K]+ 389.14080 189.7
[M+H-H2O]+ 333.17490 176.0
[M+HCOO]- 395.17584 197.2
[M+CH3COO]- 409.19149 216.6
[M+Na-2H]- 371.15231 180.7
[M]+ 350.17709 194.2
[M]- 350.17819 194.2
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.