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 151.1
[M+Na]+ 257.10090 162.6
[M-H]- 233.10440 153.4
[M+NH4]+ 252.14550 160.2
[M+K]+ 273.07484 160.7
[M+H-H2O]+ 217.10894 138.0
[M+HCOO]- 279.10988 169.0
[M+CH3COO]- 293.12553 193.0
[M+Na-2H]- 255.08635 154.4
[M]+ 234.11113 161.8
[M]- 234.11223 161.8
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