CID 95030

830-65-9

Structural Information

Molecular Formula
C8H10N4O2
SMILES
CC1=NC2=C(N1)C(=O)N(C(=O)N2C)C
InChI
InChI=1S/C8H10N4O2/c1-4-9-5-6(10-4)11(2)8(14)12(3)7(5)13/h1-3H3,(H,9,10)
InChIKey
WZBKGWBHAPBSBF-UHFFFAOYSA-N
Compound name
1,3,8-trimethyl-7H-purine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

9
References

1161
Patents

194.08037 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 195.08765 139.5
[M+Na]+ 217.06959 154.5
[M-H]- 193.07309 139.6
[M+NH4]+ 212.11419 157.0
[M+K]+ 233.04353 150.1
[M+H-H2O]+ 177.07763 132.4
[M+HCOO]- 239.07857 160.3
[M+CH3COO]- 253.09422 182.7
[M+Na-2H]- 215.05504 145.2
[M]+ 194.07982 143.6
[M]- 194.08092 143.6
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