CID 13196292

1-(2-benzoylpropyl)-4-(2-diethylamino-2-(4-fluorophenyl)ethyl)piperazine trioxalate 1/2h2o

Structural Information

Molecular Formula
C26H36FN3O
SMILES
CCN(CC)C(CN1CCN(CC1)CC(C)C(=O)C2=CC=CC=C2)C3=CC=C(C=C3)F
InChI
InChI=1S/C26H36FN3O/c1-4-30(5-2)25(22-11-13-24(27)14-12-22)20-29-17-15-28(16-18-29)19-21(3)26(31)23-9-7-6-8-10-23/h6-14,21,25H,4-5,15-20H2,1-3H3
InChIKey
DPEFTVXRRIYCFW-UHFFFAOYSA-N
Compound name
3-[4-[2-(diethylamino)-2-(4-fluorophenyl)ethyl]piperazin-1-yl]-2-methyl-1-phenylpropan-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

425.28424 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 426.29152 208.3
[M+Na]+ 448.27346 208.1
[M-H]- 424.27696 212.6
[M+NH4]+ 443.31806 214.4
[M+K]+ 464.24740 203.4
[M+H-H2O]+ 408.28150 194.9
[M+HCOO]- 470.28244 220.6
[M+CH3COO]- 484.29809 236.6
[M+Na-2H]- 446.25891 203.9
[M]+ 425.28369 204.6
[M]- 425.28479 204.6
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.