CID 65681

Isbufylline

Structural Information

Molecular Formula
C11H16N4O2
SMILES
CC(C)CN1C=NC2=C1C(=O)N(C(=O)N2C)C
InChI
InChI=1S/C11H16N4O2/c1-7(2)5-15-6-12-9-8(15)10(16)14(4)11(17)13(9)3/h6-7H,5H2,1-4H3
InChIKey
WHUWQSQEVISUMC-UHFFFAOYSA-N
Compound name
1,3-dimethyl-7-(2-methylpropyl)purine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

29
References

250
Patents

236.12732 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 237.13460 152.7
[M+Na]+ 259.11654 166.8
[M+NH4]+ 254.16114 158.4
[M+K]+ 275.09048 163.5
[M-H]- 235.12004 151.7
[M+Na-2H]- 257.10199 156.7
[M]+ 236.12677 154.3
[M]- 236.12787 154.3
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