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 172.0
[M+Na]+ 314.15875 183.4
[M-H]- 290.16225 172.7
[M+NH4]+ 309.20335 183.6
[M+K]+ 330.13269 177.1
[M+H-H2O]+ 274.16679 162.2
[M+HCOO]- 336.16773 186.3
[M+CH3COO]- 350.18338 182.1
[M+Na-2H]- 312.14420 172.7
[M]+ 291.16898 172.3
[M]- 291.17008 172.3
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.