PubChemLite - 1-(4,4-bis(4-fluorophenyl)butyl)-4-(2-hydroxy-3-(3-phenylpropylthio)propyl)piperazine (C32H40F2N2OS)

Structural Information

Molecular Formula

SMILES

C1CN(CCN1CCCC(C2=CC=C(C=C2)F)C3=CC=C(C=C3)F)CC(CSCCCC4=CC=CC=C4)O

InChI

InChI=1S/C32H40F2N2OS/c33-29-14-10-27(11-15-29)32(28-12-16-30(34)17-13-28)9-4-18-35-19-21-36(22-20-35)24-31(37)25-38-23-5-8-26-6-2-1-3-7-26/h1-3,6-7,10-17,31-32,37H,4-5,8-9,18-25H2

InChIKey

LQWSAZMHPWNXAG-UHFFFAOYSA-N

Compound name

1-[4-[4,4-bis(4-fluorophenyl)butyl]piperazin-1-yl]-3-(3-phenylpropylsulfanyl)propan-2-ol

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]+	539.29024	230.8
[M+Na]+	561.27218	230.7
[M-H]-	537.27568	233.4
[M+NH4]+	556.31678	231.7
[M+K]+	577.24612	220.9
[M+H-H2O]+	521.28022	215.9
[M+HCOO]-	583.28116	234.3
[M+CH3COO]-	597.29681	245.9
[M+Na-2H]-	559.25763	223.7
[M]+	538.28241	226.9
[M]-	538.28351	226.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

539.29024

230.8

[M+Na]+

561.27218

230.7

[M-H]-

537.27568

233.4

[M+NH4]+

556.31678

231.7

[M+K]+

577.24612

220.9

[M+H-H2O]+

521.28022

215.9

[M+HCOO]-

583.28116

234.3

[M+CH3COO]-

597.29681

245.9

[M+Na-2H]-

559.25763

223.7

[M]+

538.28241

226.9

[M]-

538.28351

226.9

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-(3-phenylpropylthio)propyl)piperazine

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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