CID 3067785

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

Structural Information

Molecular Formula
C21H27FN6O2
SMILES
CN1C2=C(C(=O)N(C1=O)C)N(C=N2)CCCCN3CCN(CC3)C4=CC=C(C=C4)F
InChI
InChI=1S/C21H27FN6O2/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
BSYZHQQVSDRYLI-UHFFFAOYSA-N
Compound name
7-[4-[4-(4-fluorophenyl)piperazin-1-yl]butyl]-1,3-dimethylpurine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

414.21796 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 415.22524 203.8
[M+Na]+ 437.20718 218.2
[M+NH4]+ 432.25178 207.5
[M+K]+ 453.18112 212.6
[M-H]- 413.21068 204.7
[M+Na-2H]- 435.19263 208.5
[M]+ 414.21741 205.9
[M]- 414.21851 205.9
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.