CID 91611

1,7-dimethyluric acid

Structural Information

Molecular Formula
C7H8N4O3
SMILES
CN1C2=C(NC1=O)NC(=O)N(C2=O)C
InChI
InChI=1S/C7H8N4O3/c1-10-3-4(8-6(10)13)9-7(14)11(2)5(3)12/h1-2H3,(H,8,13)(H,9,14)
InChIKey
NOFNCLGCUJJPKU-UHFFFAOYSA-N
Compound name
1,7-dimethyl-3,9-dihydropurine-2,6,8-trione
Related CIDs

2D Structure

compound 2d structure
6
Annotation Hits

36
References

209
Patents

196.05965 Da
Monoisotopic Mass

-0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 197.06693 138.1
[M+Na]+ 219.04887 153.1
[M-H]- 195.05237 137.0
[M+NH4]+ 214.09347 154.7
[M+K]+ 235.02281 148.1
[M+H-H2O]+ 179.05691 131.4
[M+HCOO]- 241.05785 158.0
[M+CH3COO]- 255.07350 178.8
[M+Na-2H]- 217.03432 143.8
[M]+ 196.05910 140.8
[M]- 196.06020 140.8
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