CID 350767

3,7-dibutyl-2,3,6,7-tetrahydro-1h-purine-2,6-dione

Structural Information

Molecular Formula
C13H20N4O2
SMILES
CCCCN1C=NC2=C1C(=O)NC(=O)N2CCCC
InChI
InChI=1S/C13H20N4O2/c1-3-5-7-16-9-14-11-10(16)12(18)15-13(19)17(11)8-6-4-2/h9H,3-8H2,1-2H3,(H,15,18,19)
InChIKey
KCQXVIHJFHPNBO-UHFFFAOYSA-N
Compound name
3,7-dibutylpurine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

9
Patents

264.15863 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 265.16591 161.9
[M+Na]+ 287.14785 173.6
[M-H]- 263.15135 160.7
[M+NH4]+ 282.19245 176.3
[M+K]+ 303.12179 168.2
[M+H-H2O]+ 247.15589 153.4
[M+HCOO]- 309.15683 181.0
[M+CH3COO]- 323.17248 196.3
[M+Na-2H]- 285.13330 165.7
[M]+ 264.15808 167.3
[M]- 264.15918 167.3
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