CID 97137

8-(2-cyclopentylethyl)theophylline

Structural Information

Molecular Formula
C14H20N4O2
SMILES
CN1C2=C(C(=O)N(C1=O)C)NC(=N2)CCC3CCCC3
InChI
InChI=1S/C14H20N4O2/c1-17-12-11(13(19)18(2)14(17)20)15-10(16-12)8-7-9-5-3-4-6-9/h9H,3-8H2,1-2H3,(H,15,16)
InChIKey
UJPJSYWSTXMOQB-UHFFFAOYSA-N
Compound name
8-(2-cyclopentylethyl)-1,3-dimethyl-7H-purine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

5
References

0
Patents

276.15863 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 277.16591 164.6
[M+Na]+ 299.14785 175.8
[M-H]- 275.15135 167.0
[M+NH4]+ 294.19245 180.0
[M+K]+ 315.12179 170.4
[M+H-H2O]+ 259.15589 156.1
[M+HCOO]- 321.15683 182.8
[M+CH3COO]- 335.17248 176.1
[M+Na-2H]- 297.13330 164.5
[M]+ 276.15808 166.3
[M]- 276.15918 166.3
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

No patent data available for this compound.