PubChemLite - 1-(4,4-bis(4-fluorophenyl)butyl)-4-(2-hydroxy-3-(4-methoxyphenylmethylthio)propyl)piperazine (C31H38F2N2O2S)

Structural Information

Molecular Formula

SMILES

COC1=CC=C(C=C1)CSCC(CN2CCN(CC2)CCCC(C3=CC=C(C=C3)F)C4=CC=C(C=C4)F)O

InChI

InChI=1S/C31H38F2N2O2S/c1-37-30-14-4-24(5-15-30)22-38-23-29(36)21-35-19-17-34(18-20-35)16-2-3-31(25-6-10-27(32)11-7-25)26-8-12-28(33)13-9-26/h4-15,29,31,36H,2-3,16-23H2,1H3

InChIKey

IDLWBIFKYUCPDU-UHFFFAOYSA-N

Compound name

1-[4-[4,4-bis(4-fluorophenyl)butyl]piperazin-1-yl]-3-[(4-methoxyphenyl)methylsulfanyl]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]+	541.26948	230.9
[M+Na]+	563.25142	231.8
[M-H]-	539.25492	234.0
[M+NH4]+	558.29602	231.8
[M+K]+	579.22536	223.0
[M+H-H2O]+	523.25946	216.2
[M+HCOO]-	585.26040	234.8
[M+CH3COO]-	599.27605	246.3
[M+Na-2H]-	561.23687	223.7
[M]+	540.26165	228.4
[M]-	540.26275	228.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

541.26948

230.9

[M+Na]+

563.25142

231.8

[M-H]-

539.25492

234.0

[M+NH4]+

558.29602

231.8

[M+K]+

579.22536

223.0

[M+H-H2O]+

523.25946

216.2

[M+HCOO]-

585.26040

234.8

[M+CH3COO]-

599.27605

246.3

[M+Na-2H]-

561.23687

223.7

[M]+

540.26165

228.4

[M]-

540.26275

228.4

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-methoxyphenylmethylthio)propyl)piperazine

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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