PubChemLite - 1-(4,4-bis(4-fluorophenyl)butyl)-4-(2-benzoxy-3-phenylthiopropyl)piperazine (C36H38F2N2O2S)

Structural Information

Molecular Formula

SMILES

C1CN(CCN1CCCC(C2=CC=C(C=C2)F)C3=CC=C(C=C3)F)CC(CSC4=CC=CC=C4)OC(=O)C5=CC=CC=C5

InChI

InChI=1S/C36H38F2N2O2S/c37-31-17-13-28(14-18-31)35(29-15-19-32(38)20-16-29)12-7-21-39-22-24-40(25-23-39)26-33(27-43-34-10-5-2-6-11-34)42-36(41)30-8-3-1-4-9-30/h1-6,8-11,13-20,33,35H,7,12,21-27H2

InChIKey

RBPXLSRIMIAKOE-UHFFFAOYSA-N

Compound name

[1-[4-[4,4-bis(4-fluorophenyl)butyl]piperazin-1-yl]-3-phenylsulfanylpropan-2-yl] benzoate

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]+	601.26948	245.3
[M+Na]+	623.25142	244.7
[M-H]-	599.25492	251.7
[M+NH4]+	618.29602	243.2
[M+K]+	639.22536	235.4
[M+H-H2O]+	583.25946	228.6
[M+HCOO]-	645.26040	249.2
[M+CH3COO]-	659.27605	246.6
[M+Na-2H]-	621.23687	238.2
[M]+	600.26165	241.4
[M]-	600.26275	241.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

601.26948

245.3

[M+Na]+

623.25142

244.7

[M-H]-

599.25492

251.7

[M+NH4]+

618.29602

243.2

[M+K]+

639.22536

235.4

[M+H-H2O]+

583.25946

228.6

[M+HCOO]-

645.26040

249.2

[M+CH3COO]-

659.27605

246.6

[M+Na-2H]-

621.23687

238.2

[M]+

600.26165

241.4

[M]-

600.26275

241.4

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-benzoxy-3-phenylthiopropyl)piperazine

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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