PubChemLite - 1-((4-aminophenylthio)-2-hydroxypropyl)-4(4,4-bis(4-fluorophenyl)butyl)piperazine (C29H35F2N3OS)

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)N)O

InChI

InChI=1S/C29H35F2N3OS/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,1-2,15-21,32H2

InChIKey

FHQNNWOVEAQFGB-UHFFFAOYSA-N

Compound name

1-(4-aminophenyl)sulfanyl-3-[4-[4,4-bis(4-fluorophenyl)butyl]piperazin-1-yl]propan-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]+	512.25418	221.8
[M+Na]+	534.23612	223.1
[M-H]-	510.23962	224.8
[M+NH4]+	529.28072	223.5
[M+K]+	550.21006	213.6
[M+H-H2O]+	494.24416	207.7
[M+HCOO]-	556.24510	226.7
[M+CH3COO]-	570.26075	224.8
[M+Na-2H]-	532.22157	215.6
[M]+	511.24635	216.0
[M]-	511.24745	216.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

512.25418

221.8

[M+Na]+

534.23612

223.1

[M-H]-

510.23962

224.8

[M+NH4]+

529.28072

223.5

[M+K]+

550.21006

213.6

[M+H-H2O]+

494.24416

207.7

[M+HCOO]-

556.24510

226.7

[M+CH3COO]-

570.26075

224.8

[M+Na-2H]-

532.22157

215.6

[M]+

511.24635

216.0

[M]-

511.24745

216.0

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

1-((4-aminophenylthio)-2-hydroxypropyl)-4(4,4-bis(4-fluorophenyl)butyl)piperazine

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe