CID 24846498

Theophylline, 8-(1-ethyl-4-piperidyl)-, hydrochloride

Structural Information

Molecular Formula
C14H21N5O2
SMILES
CCN1CCC(CC1)C2=NC3=C(N2)C(=O)N(C(=O)N3C)C
InChI
InChI=1S/C14H21N5O2/c1-4-19-7-5-9(6-8-19)11-15-10-12(16-11)17(2)14(21)18(3)13(10)20/h9H,4-8H2,1-3H3,(H,15,16)
InChIKey
QQBCAJDZYNJXDT-UHFFFAOYSA-N
Compound name
8-(1-ethylpiperidin-4-yl)-1,3-dimethyl-7H-purine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

291.16953 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 292.17681 170.2
[M+Na]+ 314.15875 183.8
[M+NH4]+ 309.20335 175.3
[M+K]+ 330.13269 179.9
[M-H]- 290.16225 170.3
[M+Na-2H]- 312.14420 173.8
[M]+ 291.16898 171.9
[M]- 291.17008 171.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.