CID 3057493

Theophylline, 7-(acetylmethyl)-8-(1-piperazinyl)-, hydrochloride

Structural Information

Molecular Formula
C14H20N6O3
SMILES
CC(=O)CN1C2=C(N=C1N3CCNCC3)N(C(=O)N(C2=O)C)C
InChI
InChI=1S/C14H20N6O3/c1-9(21)8-20-10-11(17(2)14(23)18(3)12(10)22)16-13(20)19-6-4-15-5-7-19/h15H,4-8H2,1-3H3
InChIKey
SHERAUCGTHRFCU-UHFFFAOYSA-N
Compound name
1,3-dimethyl-7-(2-oxopropyl)-8-piperazin-1-ylpurine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

20
Patents

320.1597 Da
Monoisotopic Mass

-0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 321.16698 178.4
[M+Na]+ 343.14892 189.4
[M-H]- 319.15242 178.0
[M+NH4]+ 338.19352 187.1
[M+K]+ 359.12286 183.5
[M+H-H2O]+ 303.15696 168.3
[M+HCOO]- 365.15790 190.6
[M+CH3COO]- 379.17355 207.4
[M+Na-2H]- 341.13437 178.0
[M]+ 320.15915 179.3
[M]- 320.16025 179.3
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

patents stripe