CID 3076827

Brn 4198165

Structural Information

Molecular Formula
C14H22N4O2
SMILES
CCCCC1=NC2=C(N1)C(=O)N(C(=O)N2CC(C)C)C
InChI
InChI=1S/C14H22N4O2/c1-5-6-7-10-15-11-12(16-10)18(8-9(2)3)14(20)17(4)13(11)19/h9H,5-8H2,1-4H3,(H,15,16)
InChIKey
OORTUCINFLBQQH-UHFFFAOYSA-N
Compound name
8-butyl-1-methyl-3-(2-methylpropyl)-7H-purine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

278.1743 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 279.18158 166.7
[M+Na]+ 301.16352 179.6
[M+NH4]+ 296.20812 171.5
[M+K]+ 317.13746 175.9
[M-H]- 277.16702 165.0
[M+Na-2H]- 299.14897 169.2
[M]+ 278.17375 167.8
[M]- 278.17485 167.8
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.