PubChemLite - 1-(2-acetoxy-3-phenylthiopropyl)-4-(4,4-bis(4-fluorophenyl)butyl)piperazine (C31H36F2N2O2S)

Structural Information

Molecular Formula

SMILES

CC(=O)OC(CN1CCN(CC1)CCCC(C2=CC=C(C=C2)F)C3=CC=C(C=C3)F)CSC4=CC=CC=C4

InChI

InChI=1S/C31H36F2N2O2S/c1-24(36)37-29(23-38-30-6-3-2-4-7-30)22-35-20-18-34(19-21-35)17-5-8-31(25-9-13-27(32)14-10-25)26-11-15-28(33)16-12-26/h2-4,6-7,9-16,29,31H,5,8,17-23H2,1H3

InChIKey

RBGYRZGPRRMUNF-UHFFFAOYSA-N

Compound name

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

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]+	539.25388	230.7
[M+Na]+	561.23582	231.2
[M-H]-	537.23932	234.9
[M+NH4]+	556.28042	232.0
[M+K]+	577.20976	223.1
[M+H-H2O]+	521.24386	215.7
[M+HCOO]-	583.24480	235.3
[M+CH3COO]-	597.26045	246.9
[M+Na-2H]-	559.22127	223.5
[M]+	538.24605	228.2
[M]-	538.24715	228.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

539.25388

230.7

[M+Na]+

561.23582

231.2

[M-H]-

537.23932

234.9

[M+NH4]+

556.28042

232.0

[M+K]+

577.20976

223.1

[M+H-H2O]+

521.24386

215.7

[M+HCOO]-

583.24480

235.3

[M+CH3COO]-

597.26045

246.9

[M+Na-2H]-

559.22127

223.5

[M]+

538.24605

228.2

[M]-

538.24715

228.2

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

1-(2-acetoxy-3-phenylthiopropyl)-4-(4,4-bis(4-fluorophenyl)butyl)piperazine

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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