CID 1299518

8-piperazinotheophylline

Structural Information

Molecular Formula
C14H20N6O4
SMILES
CCOC(=O)N1CCN(CC1)C2=NC3=C(N2)C(=O)N(C(=O)N3C)C
InChI
InChI=1S/C14H20N6O4/c1-4-24-14(23)20-7-5-19(6-8-20)12-15-9-10(16-12)17(2)13(22)18(3)11(9)21/h4-8H2,1-3H3,(H,15,16)
InChIKey
XGBZWAUTTYIXCR-UHFFFAOYSA-N
Compound name
ethyl 4-(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)piperazine-1-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

336.1546 Da
Monoisotopic Mass

0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 337.16188 179.3
[M+Na]+ 359.14382 191.3
[M+NH4]+ 354.18842 182.0
[M+K]+ 375.11776 189.7
[M-H]- 335.14732 177.3
[M+Na-2H]- 357.12927 181.2
[M]+ 336.15405 179.9
[M]- 336.15515 179.9
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.