CID 3407390

3,7-bis(2-methylpropyl)-2,3,6,7-tetrahydro-1h-purine-2,6-dione

Structural Information

Molecular Formula
C13H20N4O2
SMILES
CC(C)CN1C=NC2=C1C(=O)NC(=O)N2CC(C)C
InChI
InChI=1S/C13H20N4O2/c1-8(2)5-16-7-14-11-10(16)12(18)15-13(19)17(11)6-9(3)4/h7-9H,5-6H2,1-4H3,(H,15,18,19)
InChIKey
XKHVGGWQNAGVJF-UHFFFAOYSA-N
Compound name
3,7-bis(2-methylpropyl)purine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

264.15863 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 265.16591 161.6
[M+Na]+ 287.14785 172.8
[M-H]- 263.15135 160.8
[M+NH4]+ 282.19245 175.9
[M+K]+ 303.12179 168.4
[M+H-H2O]+ 247.15589 153.6
[M+HCOO]- 309.15683 178.8
[M+CH3COO]- 323.17248 198.1
[M+Na-2H]- 285.13330 163.3
[M]+ 264.15808 165.9
[M]- 264.15918 165.9
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

No patent data available for this compound.