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

9
Patents

236.12732 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 237.134596 156.3
[M+Na]+ 259.116538 169.0
[M-H]- 235.120044 154.6
[M+NH4]+ 254.161143 171.3
[M+K]+ 275.090478 163.6
[M+H-H2O]+ 219.124580 149.4
[M+HCOO]- 281.125521 172.9
[M+CH3COO]- 295.141171 187.7
[M+Na-2H]- 257.101986 161.4
[M]+ 236.12677142 158.6
[M]- 236.12786858 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