CID 3071344

Theophylline, 7-(4-(4-(p-chlorophenyl)-1-piperazinyl)butyl)-, dihydrochloride

Structural Information

Molecular Formula
C21H27ClN6O2
SMILES
CN1C2=C(C(=O)N(C1=O)C)N(C=N2)CCCCN3CCN(CC3)C4=CC=C(C=C4)Cl
InChI
InChI=1S/C21H27ClN6O2/c1-24-19-18(20(29)25(2)21(24)30)28(15-23-19)10-4-3-9-26-11-13-27(14-12-26)17-7-5-16(22)6-8-17/h5-8,15H,3-4,9-14H2,1-2H3
InChIKey
GGIFIKRJXXGESV-UHFFFAOYSA-N
Compound name
7-[4-[4-(4-chlorophenyl)piperazin-1-yl]butyl]-1,3-dimethylpurine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

430.18842 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 431.19570 204.6
[M+Na]+ 453.17764 221.1
[M+NH4]+ 448.22224 209.5
[M+K]+ 469.15158 214.5
[M-H]- 429.18114 207.2
[M+Na-2H]- 451.16309 210.4
[M]+ 430.18787 207.9
[M]- 430.18897 207.9
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.