CID 108715

55441-72-0

Structural Information

Molecular Formula
C8H10N4O3
SMILES
CN1C2=C(N(C(=O)NC2=O)C)N(C1=O)C
InChI
InChI=1S/C8H10N4O3/c1-10-4-5(13)9-7(14)11(2)6(4)12(3)8(10)15/h1-3H3,(H,9,13,14)
InChIKey
VYWAXKRJTXENCY-UHFFFAOYSA-N
Compound name
3,7,9-trimethylpurine-2,6,8-trione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

210.07529 Da
Monoisotopic Mass

-1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 211.082566 141.5
[M+Na]+ 233.064508 157.5
[M-H]- 209.068014 142.0
[M+NH4]+ 228.109113 158.6
[M+K]+ 249.038448 153.0
[M+H-H2O]+ 193.072550 134.8
[M+HCOO]- 255.073491 162.6
[M+CH3COO]- 269.089141 185.5
[M+Na-2H]- 231.049956 146.5
[M]+ 210.07474142 146.8
[M]- 210.07583858 146.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.