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]+ 321.13798 173.5
[M+Na]+ 343.11992 186.7
[M-H]- 319.12342 174.6
[M+NH4]+ 338.16452 187.3
[M+K]+ 359.09386 180.7
[M+H-H2O]+ 303.12796 166.5
[M+HCOO]- 365.12890 186.7
[M+CH3COO]- 379.14455 210.9
[M+Na-2H]- 341.10537 170.5
[M]+ 320.13015 182.1
[M]- 320.13125 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.