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 181.2
[M+Na]+ 359.14382 192.1
[M-H]- 335.14732 180.9
[M+NH4]+ 354.18842 189.3
[M+K]+ 375.11776 186.8
[M+H-H2O]+ 319.15186 171.0
[M+HCOO]- 381.15280 193.6
[M+CH3COO]- 395.16845 208.4
[M+Na-2H]- 357.12927 181.0
[M]+ 336.15405 183.2
[M]- 336.15515 183.2
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.