CID 847176

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

Structural Information

Molecular Formula
C15H22N4O2S
SMILES
CC(C)CSC1=NC2=C(N1CC(=C)C)C(=O)N(C(=O)N2C)C
InChI
InChI=1S/C15H22N4O2S/c1-9(2)7-19-11-12(16-14(19)22-8-10(3)4)17(5)15(21)18(6)13(11)20/h10H,1,7-8H2,2-6H3
InChIKey
MDYMGTPVFBXBPU-UHFFFAOYSA-N
Compound name
1,3-dimethyl-7-(2-methylprop-2-enyl)-8-(2-methylpropylsulfanyl)purine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

322.14636 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 323.153636 174.5
[M+Na]+ 345.135578 187.4
[M-H]- 321.139084 175.6
[M+NH4]+ 340.180183 188.3
[M+K]+ 361.109518 182.0
[M+H-H2O]+ 305.143620 167.4
[M+HCOO]- 367.144561 187.6
[M+CH3COO]- 381.160211 211.7
[M+Na-2H]- 343.121026 171.5
[M]+ 322.14581142 183.8
[M]- 322.14690858 183.8
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.