CID 115359

Albifylline

Structural Information

Molecular Formula
C13H20N4O3
SMILES
CC(C)(CCCCN1C(=O)C2=C(N=CN2)N(C1=O)C)O
InChI
InChI=1S/C13H20N4O3/c1-13(2,20)6-4-5-7-17-11(18)9-10(15-8-14-9)16(3)12(17)19/h8,20H,4-7H2,1-3H3,(H,14,15)
InChIKey
NWXULHNEYYFVMF-UHFFFAOYSA-N
Compound name
1-(5-hydroxy-5-methylhexyl)-3-methyl-7H-purine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

22
References

333
Patents

280.15353 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 281.16081 165.4
[M+Na]+ 303.14275 177.0
[M+NH4]+ 298.18735 169.3
[M+K]+ 319.11669 174.7
[M-H]- 279.14625 162.3
[M+Na-2H]- 301.12820 167.7
[M]+ 280.15298 165.8
[M]- 280.15408 165.8
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