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

69
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

literature stripe

Patent stripe

patents stripe