CID 433807

7-beta-piperazinoethyltheophylline dihydrochloride

Structural Information

Molecular Formula
C13H20N6O2
SMILES
CN1C2=C(C(=O)N(C1=O)C)N(C=N2)CCN3CCNCC3
InChI
InChI=1S/C13H20N6O2/c1-16-11-10(12(20)17(2)13(16)21)19(9-15-11)8-7-18-5-3-14-4-6-18/h9,14H,3-8H2,1-2H3
InChIKey
PGAYGMHXDKWICX-UHFFFAOYSA-N
Compound name
1,3-dimethyl-7-(2-piperazin-1-ylethyl)purine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

292.16476 Da
Monoisotopic Mass

-1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 293.17204 172.5
[M+Na]+ 315.15398 183.3
[M-H]- 291.15748 171.6
[M+NH4]+ 310.19858 182.3
[M+K]+ 331.12792 177.0
[M+H-H2O]+ 275.16202 161.8
[M+HCOO]- 337.16296 185.6
[M+CH3COO]- 351.17861 181.7
[M+Na-2H]- 313.13943 174.1
[M]+ 292.16421 172.4
[M]- 292.16531 172.4
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

patents stripe