PubChemLite - Sodium 1-phenylthiomethyl-2-(4-(4,4-bis(4-fluorophenyl)butyl)piperazine)ethoxyacetate (C31H36F2N2O3S)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C31H36F2N2O3S/c32-26-12-8-24(9-13-26)30(25-10-14-27(33)15-11-25)7-4-16-34-17-19-35(20-18-34)21-28(38-22-31(36)37)23-39-29-5-2-1-3-6-29/h1-3,5-6,8-15,28,30H,4,7,16-23H2,(H,36,37)

InChIKey

IHLNERRHNKLMMF-UHFFFAOYSA-N

Compound name

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

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]+	555.24874	231.9
[M+Na]+	577.23068	231.6
[M-H]-	553.23418	234.8
[M+NH4]+	572.27528	231.7
[M+K]+	593.20462	223.6
[M+H-H2O]+	537.23872	217.2
[M+HCOO]-	599.23966	235.3
[M+CH3COO]-	613.25531	247.4
[M+Na-2H]-	575.21613	224.9
[M]+	554.24091	229.2
[M]-	554.24201	229.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

555.24874

231.9

[M+Na]+

577.23068

231.6

[M-H]-

553.23418

234.8

[M+NH4]+

572.27528

231.7

[M+K]+

593.20462

223.6

[M+H-H2O]+

537.23872

217.2

[M+HCOO]-

599.23966

235.3

[M+CH3COO]-

613.25531

247.4

[M+Na-2H]-

575.21613

224.9

[M]+

554.24091

229.2

[M]-

554.24201

229.2

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

Sodium 1-phenylthiomethyl-2-(4-(4,4-bis(4-fluorophenyl)butyl)piperazine)ethoxyacetate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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