CID 4123174

3-methyl-7-(2-methylprop-2-enyl)-8-(3-oxobutan-2-ylsulfanyl)purine-2,6-dione

Structural Information

Molecular Formula
C14H18N4O3S
SMILES
CC(C(=O)C)SC1=NC2=C(N1CC(=C)C)C(=O)NC(=O)N2C
InChI
InChI=1S/C14H18N4O3S/c1-7(2)6-18-10-11(17(5)13(21)16-12(10)20)15-14(18)22-9(4)8(3)19/h9H,1,6H2,2-5H3,(H,16,20,21)
InChIKey
WWDBCBOCHNZIHQ-UHFFFAOYSA-N
Compound name
3-methyl-7-(2-methylprop-2-enyl)-8-(3-oxobutan-2-ylsulfanyl)purine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

322.10995 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 323.117226 172.5
[M+Na]+ 345.099168 184.2
[M-H]- 321.102674 172.2
[M+NH4]+ 340.143773 185.0
[M+K]+ 361.073108 178.8
[M+H-H2O]+ 305.107210 165.7
[M+HCOO]- 367.108151 183.8
[M+CH3COO]- 381.123801 207.4
[M+Na-2H]- 343.084616 169.6
[M]+ 322.10940142 179.3
[M]- 322.11049858 179.3
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.