PubChemLite - 1-(4,4-bis(4-fluorophenyl)butyl)-4-(2-hydroxy-3-(1-naphthylthio)propyl)piperazine (C33H36F2N2OS)

Structural Information

Molecular Formula

SMILES

C1CN(CCN1CCCC(C2=CC=C(C=C2)F)C3=CC=C(C=C3)F)CC(CSC4=CC=CC5=CC=CC=C54)O

InChI

InChI=1S/C33H36F2N2OS/c34-28-14-10-26(11-15-28)31(27-12-16-29(35)17-13-27)8-4-18-36-19-21-37(22-20-36)23-30(38)24-39-33-9-3-6-25-5-1-2-7-32(25)33/h1-3,5-7,9-17,30-31,38H,4,8,18-24H2

InChIKey

KCRLWBXSIQLNJB-UHFFFAOYSA-N

Compound name

1-[4-[4,4-bis(4-fluorophenyl)butyl]piperazin-1-yl]-3-naphthalen-1-ylsulfanylpropan-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]+	547.25893	231.6
[M+Na]+	569.24087	233.1
[M-H]-	545.24437	235.2
[M+NH4]+	564.28547	233.0
[M+K]+	585.21481	222.9
[M+H-H2O]+	529.24891	216.5
[M+HCOO]-	591.24985	234.3
[M+CH3COO]-	605.26550	234.0
[M+Na-2H]-	567.22632	226.5
[M]+	546.25110	227.1
[M]-	546.25220	227.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

547.25893

231.6

[M+Na]+

569.24087

233.1

[M-H]-

545.24437

235.2

[M+NH4]+

564.28547

233.0

[M+K]+

585.21481

222.9

[M+H-H2O]+

529.24891

216.5

[M+HCOO]-

591.24985

234.3

[M+CH3COO]-

605.26550

234.0

[M+Na-2H]-

567.22632

226.5

[M]+

546.25110

227.1

[M]-

546.25220

227.1

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-(1-naphthylthio)propyl)piperazine

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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