CID 81972

1,3,9-trimethyluric acid

Structural Information

Molecular Formula
C8H10N4O3
SMILES
CN1C2=C(C(=O)N(C(=O)N2C)C)NC1=O
InChI
InChI=1S/C8H10N4O3/c1-10-5-4(9-7(10)14)6(13)12(3)8(15)11(5)2/h1-3H3,(H,9,14)
InChIKey
CWENCZHQIWXCCA-UHFFFAOYSA-N
Compound name
1,3,9-trimethyl-7H-purine-2,6,8-trione
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

80
Patents

210.07529 Da
Monoisotopic Mass

-0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 211.08257 141.5
[M+Na]+ 233.06451 157.5
[M-H]- 209.06801 142.0
[M+NH4]+ 228.10911 158.6
[M+K]+ 249.03845 153.0
[M+H-H2O]+ 193.07255 134.8
[M+HCOO]- 255.07349 162.6
[M+CH3COO]- 269.08914 185.5
[M+Na-2H]- 231.04996 146.5
[M]+ 210.07474 146.8
[M]- 210.07584 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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.