CID 3076825

Brn 4194840

Structural Information

Molecular Formula
C12H18N4O2
SMILES
CCC1=NC2=C(N1)C(=O)N(C(=O)N2CC(C)C)C
InChI
InChI=1S/C12H18N4O2/c1-5-8-13-9-10(14-8)16(6-7(2)3)12(18)15(4)11(9)17/h7H,5-6H2,1-4H3,(H,13,14)
InChIKey
BQGHPCHYESRVHK-UHFFFAOYSA-N
Compound name
8-ethyl-1-methyl-3-(2-methylpropyl)-7H-purine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

250.14297 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 251.150246 157.5
[M+Na]+ 273.132188 170.3
[M-H]- 249.135694 157.0
[M+NH4]+ 268.176793 172.7
[M+K]+ 289.106128 165.6
[M+H-H2O]+ 233.140230 149.8
[M+HCOO]- 295.141171 175.9
[M+CH3COO]- 309.156821 195.5
[M+Na-2H]- 271.117636 160.0
[M]+ 250.14242142 162.4
[M]- 250.14351858 162.4
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

No patent data available for this compound.