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 188.5
[M+Na]+ 373.16686 201.1
[M+NH4]+ 368.21146 193.1
[M+K]+ 389.14080 194.2
[M-H]- 349.17036 187.3
[M+Na-2H]- 371.15231 189.5
[M]+ 350.17709 190.2
[M]- 350.17819 190.2
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.