CID 3040285

1-butanone, 4-(4-(2-(3,5-dimethylphenoxy)ethyl)-1-piperazinyl)-1-(4-fluorophenyl)-, dihydrochloride

Structural Information

Molecular Formula
C24H31FN2O2
SMILES
CC1=CC(=CC(=C1)OCCN2CCN(CC2)CCCC(=O)C3=CC=C(C=C3)F)C
InChI
InChI=1S/C24H31FN2O2/c1-19-16-20(2)18-23(17-19)29-15-14-27-12-10-26(11-13-27)9-3-4-24(28)21-5-7-22(25)8-6-21/h5-8,16-18H,3-4,9-15H2,1-2H3
InChIKey
WNUMWELPEKXPJH-UHFFFAOYSA-N
Compound name
4-[4-[2-(3,5-dimethylphenoxy)ethyl]piperazin-1-yl]-1-(4-fluorophenyl)butan-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

398.23697 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 399.24425 201.0
[M+Na]+ 421.22619 204.8
[M-H]- 397.22969 205.0
[M+NH4]+ 416.27079 208.7
[M+K]+ 437.20013 198.7
[M+H-H2O]+ 381.23423 188.1
[M+HCOO]- 443.23517 214.5
[M+CH3COO]- 457.25082 225.3
[M+Na-2H]- 419.21164 198.3
[M]+ 398.23642 199.3
[M]- 398.23752 199.3
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

No patent data available for this compound.