CID 847178

1,3-dimethyl-7-(2-methylprop-2-enyl)-8-(2-methylprop-2-enylsulfanyl)purine-2,6-dione

Structural Information

Molecular Formula
C15H20N4O2S
SMILES
CC(=C)CN1C2=C(N=C1SCC(=C)C)N(C(=O)N(C2=O)C)C
InChI
InChI=1S/C15H20N4O2S/c1-9(2)7-19-11-12(16-14(19)22-8-10(3)4)17(5)15(21)18(6)13(11)20/h1,3,7-8H2,2,4-6H3
InChIKey
YBQDLFXXABTNMK-UHFFFAOYSA-N
Compound name
1,3-dimethyl-7-(2-methylprop-2-enyl)-8-(2-methylprop-2-enylsulfanyl)purine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

320.1307 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 321.137976 173.5
[M+Na]+ 343.119918 186.7
[M-H]- 319.123424 174.6
[M+NH4]+ 338.164523 187.3
[M+K]+ 359.093858 180.7
[M+H-H2O]+ 303.127960 166.5
[M+HCOO]- 365.128901 186.7
[M+CH3COO]- 379.144551 210.9
[M+Na-2H]- 341.105366 170.5
[M]+ 320.13015142 182.1
[M]- 320.13124858 182.1
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.