CID 3111701

316360-57-3

Structural Information

Molecular Formula
C15H22N4O3S
SMILES
CCCCCCN1C2=C(N=C1SCC(=O)C)N(C(=O)NC2=O)C
InChI
InChI=1S/C15H22N4O3S/c1-4-5-6-7-8-19-11-12(16-15(19)23-9-10(2)20)18(3)14(22)17-13(11)21/h4-9H2,1-3H3,(H,17,21,22)
InChIKey
VAXQRQMFCSGJEH-UHFFFAOYSA-N
Compound name
7-hexyl-3-methyl-8-(2-oxopropylsulfanyl)purine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

338.14127 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 339.14855 178.6
[M+Na]+ 361.13049 190.2
[M-H]- 337.13399 177.8
[M+NH4]+ 356.17509 190.7
[M+K]+ 377.10443 184.1
[M+H-H2O]+ 321.13853 171.1
[M+HCOO]- 383.13947 191.4
[M+CH3COO]- 397.15512 209.2
[M+Na-2H]- 359.11594 177.0
[M]+ 338.14072 187.5
[M]- 338.14182 187.5
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

patents stripe