CID 89514338

Trimethyluric acid

Structural Information

Molecular Formula
C8H10N4O3
SMILES
CC12C(=NC(=O)N1)C(=O)N(C(=O)N2C)C
InChI
InChI=1S/C8H10N4O3/c1-8-4(9-6(14)10-8)5(13)11(2)7(15)12(8)3/h1-3H3,(H,10,14)
InChIKey
QUPONKMTBAHKTG-UHFFFAOYSA-N
Compound name
1,3,4-trimethyl-9H-purine-2,6,8-trione
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

23
Patents

210.07529 Da
Monoisotopic Mass

-1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 211.082566 144.3
[M+Na]+ 233.064508 156.3
[M-H]- 209.068014 143.2
[M+NH4]+ 228.109113 162.6
[M+K]+ 249.038448 153.2
[M+H-H2O]+ 193.072550 138.0
[M+HCOO]- 255.073491 159.8
[M+CH3COO]- 269.089141 184.9
[M+Na-2H]- 231.049956 147.7
[M]+ 210.07474142 143.9
[M]- 210.07583858 143.9
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

patents stripe