CID 3040281

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

Structural Information

Molecular Formula

C₂₄H₃₁FN₂O₂

SMILES

CC1=C(C(=CC=C1)OCCN2CCN(CC2)CCCC(=O)C3=CC=C(C=C3)F)C

InChI

InChI=1S/C24H31FN2O2/c1-19-5-3-7-24(20(19)2)29-18-17-27-15-13-26(14-16-27)12-4-6-23(28)21-8-10-22(25)11-9-21/h3,5,7-11H,4,6,12-18H2,1-2H3

InChIKey

FWZJHFMJKKNRGS-UHFFFAOYSA-N

Compound name

4-[4-[2-(2,3-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

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	399.244246	201.0
[M+Na]+	421.226188	204.8
[M-H]-	397.229694	205.0
[M+NH4]+	416.270793	208.7
[M+K]+	437.200128	198.7
[M+H-H2O]+	381.234230	188.1
[M+HCOO]-	443.235171	214.5
[M+CH3COO]-	457.250821	225.3
[M+Na-2H]-	419.211636	198.3
[M]+	398.23642142	199.3
[M]-	398.23751858	199.3

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.