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]+ 265.165906 161.6
[M+Na]+ 287.147848 172.8
[M-H]- 263.151354 160.8
[M+NH4]+ 282.192453 175.9
[M+K]+ 303.121788 168.4
[M+H-H2O]+ 247.155890 153.6
[M+HCOO]- 309.156831 178.8
[M+CH3COO]- 323.172481 198.1
[M+Na-2H]- 285.133296 163.3
[M]+ 264.15808142 165.9
[M]- 264.15917858 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.