PubChemLite - 1-piperazineethanol, 4-(4,4-bis(4-fluorophenyl)butyl)-alpha-(((3,4-dichlorophenyl)thio)methyl)- (C29H32Cl2F2N2OS)

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)Cl)Cl)O

InChI

InChI=1S/C29H32Cl2F2N2OS/c30-28-12-11-26(18-29(28)31)37-20-25(36)19-35-16-14-34(15-17-35)13-1-2-27(21-3-7-23(32)8-4-21)22-5-9-24(33)10-6-22/h3-12,18,25,27,36H,1-2,13-17,19-20H2

InChIKey

TZUGFCWPGYPYIS-UHFFFAOYSA-N

Compound name

1-[4-[4,4-bis(4-fluorophenyl)butyl]piperazin-1-yl]-3-(3,4-dichlorophenyl)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]+	565.16528	225.4
[M+Na]+	587.14722	229.4
[M-H]-	563.15072	228.7
[M+NH4]+	582.19182	227.6
[M+K]+	603.12116	218.8
[M+H-H2O]+	547.15526	212.5
[M+HCOO]-	609.15620	220.8
[M+CH3COO]-	623.17185	228.8
[M+Na-2H]-	585.13267	217.9
[M]+	564.15745	225.8
[M]-	564.15855	225.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

565.16528

225.4

[M+Na]+

587.14722

229.4

[M-H]-

563.15072

228.7

[M+NH4]+

582.19182

227.6

[M+K]+

603.12116

218.8

[M+H-H2O]+

547.15526

212.5

[M+HCOO]-

609.15620

220.8

[M+CH3COO]-

623.17185

228.8

[M+Na-2H]-

585.13267

217.9

[M]+

564.15745

225.8

[M]-

564.15855

225.8

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

1-piperazineethanol, 4-(4,4-bis(4-fluorophenyl)butyl)-alpha-(((3,4-dichlorophenyl)thio)methyl)-

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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