PubChemLite - 1-(4,4-bis(4-fluorophenyl)butyl)-4-(3-(4-fluorophenylthio)-2-hydroxypropyl)piperazine (C29H33F3N2OS)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C29H33F3N2OS/c30-24-7-3-22(4-8-24)29(23-5-9-25(31)10-6-23)2-1-15-33-16-18-34(19-17-33)20-27(35)21-36-28-13-11-26(32)12-14-28/h3-14,27,29,35H,1-2,15-21H2

InChIKey

OMODODHQTAWELH-UHFFFAOYSA-N

Compound name

1-[4-[4,4-bis(4-fluorophenyl)butyl]piperazin-1-yl]-3-(4-fluorophenyl)sulfanylpropan-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]+	515.23384	222.5
[M+Na]+	537.21578	224.8
[M-H]-	513.21928	224.7
[M+NH4]+	532.26038	224.6
[M+K]+	553.18972	215.0
[M+H-H2O]+	497.22382	207.4
[M+HCOO]-	559.22476	225.9
[M+CH3COO]-	573.24041	225.6
[M+Na-2H]-	535.20123	215.5
[M]+	514.22601	217.2
[M]-	514.22711	217.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

515.23384

222.5

[M+Na]+

537.21578

224.8

[M-H]-

513.21928

224.7

[M+NH4]+

532.26038

224.6

[M+K]+

553.18972

215.0

[M+H-H2O]+

497.22382

207.4

[M+HCOO]-

559.22476

225.9

[M+CH3COO]-

573.24041

225.6

[M+Na-2H]-

535.20123

215.5

[M]+

514.22601

217.2

[M]-

514.22711

217.2

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-(3-(4-fluorophenylthio)-2-hydroxypropyl)piperazine

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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