CID 108714

9-methyluric acid

Structural Information

Molecular Formula
C6H6N4O3
SMILES
CN1C2=C(C(=O)NC(=O)N2)NC1=O
InChI
InChI=1S/C6H6N4O3/c1-10-3-2(7-6(10)13)4(11)9-5(12)8-3/h1H3,(H,7,13)(H2,8,9,11,12)
InChIKey
XJEJWDFDVPDMAS-UHFFFAOYSA-N
Compound name
9-methyl-3,7-dihydropurine-2,6,8-trione
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

3
References

102
Patents

182.04399 Da
Monoisotopic Mass

-1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 183.051266 134.4
[M+Na]+ 205.033208 148.5
[M-H]- 181.036714 131.7
[M+NH4]+ 200.077813 150.5
[M+K]+ 221.007148 142.9
[M+H-H2O]+ 165.041250 127.8
[M+HCOO]- 227.042191 153.2
[M+CH3COO]- 241.057841 172.3
[M+Na-2H]- 203.018656 140.8
[M]+ 182.04344142 134.5
[M]- 182.04453858 134.5
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