CID 3059002

D 4070

Structural Information

Molecular Formula
C11H16N4O2
SMILES
CC1=NC2=C(N1)C(=O)NC(=O)N2CC(C)(C)C
InChI
InChI=1S/C11H16N4O2/c1-6-12-7-8(13-6)15(5-11(2,3)4)10(17)14-9(7)16/h5H2,1-4H3,(H,12,13)(H,14,16,17)
InChIKey
OFKNTAVTVSZHSR-UHFFFAOYSA-N
Compound name
3-(2,2-dimethylpropyl)-8-methyl-7H-purine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

6
Patents

236.12732 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 237.13460 156.3
[M+Na]+ 259.11654 169.0
[M-H]- 235.12004 154.6
[M+NH4]+ 254.16114 171.3
[M+K]+ 275.09048 163.6
[M+H-H2O]+ 219.12458 149.4
[M+HCOO]- 281.12552 172.9
[M+CH3COO]- 295.14117 187.7
[M+Na-2H]- 257.10199 161.4
[M]+ 236.12677 158.6
[M]- 236.12787 158.6
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

patents stripe