CID 97136

8-cyclobutyltheophylline

Structural Information

Molecular Formula
C11H14N4O2
SMILES
CN1C2=C(C(=O)N(C1=O)C)NC(=N2)C3CCC3
InChI
InChI=1S/C11H14N4O2/c1-14-9-7(10(16)15(2)11(14)17)12-8(13-9)6-4-3-5-6/h6H,3-5H2,1-2H3,(H,12,13)
InChIKey
OBURDMXZDVFAKK-UHFFFAOYSA-N
Compound name
8-cyclobutyl-1,3-dimethyl-7H-purine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

0
Patents

234.11168 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 235.11896 149.6
[M+Na]+ 257.10090 159.1
[M+NH4]+ 252.14550 151.8
[M+K]+ 273.07484 157.5
[M-H]- 233.10440 147.1
[M+Na-2H]- 255.08635 152.0
[M]+ 234.11113 148.8
[M]- 234.11223 148.8
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

No patent data available for this compound.