CID 3059003

3,7-dihydro-8-methyl-3-(2-methylpropyl)-1h-purine-2,6-dione

Structural Information

Molecular Formula
C10H14N4O2
SMILES
CC1=NC2=C(N1)C(=O)NC(=O)N2CC(C)C
InChI
InChI=1S/C10H14N4O2/c1-5(2)4-14-8-7(11-6(3)12-8)9(15)13-10(14)16/h5H,4H2,1-3H3,(H,11,12)(H,13,15,16)
InChIKey
YKIMQEIBFMDNPV-UHFFFAOYSA-N
Compound name
8-methyl-3-(2-methylpropyl)-7H-purine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

440
References

11031
Patents

222.11168 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 223.11896 149.2
[M+Na]+ 245.10090 161.7
[M-H]- 221.10440 147.4
[M+NH4]+ 240.14550 164.6
[M+K]+ 261.07484 156.5
[M+H-H2O]+ 205.10894 141.9
[M+HCOO]- 267.10988 166.9
[M+CH3COO]- 281.12553 185.9
[M+Na-2H]- 243.08635 153.1
[M]+ 222.11113 151.3
[M]- 222.11223 151.3
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