PubChemLite - 1-(4,4-bis(4-fluorophenyl)butyl)-4-(2-hydroxy-3-(4-hydroxyphenylthio)propyl)piperazine (C29H34F2N2O2S)

Structural Information

Molecular Formula

SMILES

C1CN(CCN1CCCC(C2=CC=C(C=C2)F)C3=CC=C(C=C3)F)CC(CSC4=CC=C(C=C4)O)O

InChI

InChI=1S/C29H34F2N2O2S/c30-24-7-3-22(4-8-24)29(23-5-9-25(31)10-6-23)2-1-15-32-16-18-33(19-17-32)20-27(35)21-36-28-13-11-26(34)12-14-28/h3-14,27,29,34-35H,1-2,15-21H2

InChIKey

GKPFYPJQLQAEQE-UHFFFAOYSA-N

Compound name

4-[3-[4-[4,4-bis(4-fluorophenyl)butyl]piperazin-1-yl]-2-hydroxypropyl]sulfanylphenol

Related CIDs

2D Structure

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]+	513.23818	221.6
[M+Na]+	535.22012	223.1
[M-H]-	511.22362	223.9
[M+NH4]+	530.26472	223.1
[M+K]+	551.19406	214.0
[M+H-H2O]+	495.22816	207.8
[M+HCOO]-	557.22910	224.9
[M+CH3COO]-	571.24475	224.6
[M+Na-2H]-	533.20557	215.3
[M]+	512.23035	217.0
[M]-	512.23145	217.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

513.23818

221.6

[M+Na]+

535.22012

223.1

[M-H]-

511.22362

223.9

[M+NH4]+

530.26472

223.1

[M+K]+

551.19406

214.0

[M+H-H2O]+

495.22816

207.8

[M+HCOO]-

557.22910

224.9

[M+CH3COO]-

571.24475

224.6

[M+Na-2H]-

533.20557

215.3

[M]+

512.23035

217.0

[M]-

512.23145

217.0

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

1-(4,4-bis(4-fluorophenyl)butyl)-4-(2-hydroxy-3-(4-hydroxyphenylthio)propyl)piperazine

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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