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]+ 292.176806 172.0
[M+Na]+ 314.158748 183.4
[M-H]- 290.162254 172.7
[M+NH4]+ 309.203353 183.6
[M+K]+ 330.132688 177.1
[M+H-H2O]+ 274.166790 162.2
[M+HCOO]- 336.167731 186.3
[M+CH3COO]- 350.183381 182.1
[M+Na-2H]- 312.144196 172.7
[M]+ 291.16898142 172.3
[M]- 291.17007858 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.