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]+ 279.181576 166.5
[M+Na]+ 301.163518 178.5
[M-H]- 277.167024 165.7
[M+NH4]+ 296.208123 180.6
[M+K]+ 317.137458 173.3
[M+H-H2O]+ 261.171560 158.5
[M+HCOO]- 323.172501 184.3
[M+CH3COO]- 337.188151 201.4
[M+Na-2H]- 299.148966 168.0
[M]+ 278.17375142 172.1
[M]- 278.17484858 172.1
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.