PubChemLite - 1-(4,4-bis(4-fluorophenyl)butyl)-4-(2-hydroxy-3-(4-methylphenylthio)propyl)piperazine (C30H36F2N2OS)

Structural Information

Molecular Formula

SMILES

CC1=CC=C(C=C1)SCC(CN2CCN(CC2)CCCC(C3=CC=C(C=C3)F)C4=CC=C(C=C4)F)O

InChI

InChI=1S/C30H36F2N2OS/c1-23-4-14-29(15-5-23)36-22-28(35)21-34-19-17-33(18-20-34)16-2-3-30(24-6-10-26(31)11-7-24)25-8-12-27(32)13-9-25/h4-15,28,30,35H,2-3,16-22H2,1H3

InChIKey

QLHXHOPJRXKCEW-UHFFFAOYSA-N

Compound name

1-[4-[4,4-bis(4-fluorophenyl)butyl]piperazin-1-yl]-3-(4-methylphenyl)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]+	511.25893	223.7
[M+Na]+	533.24087	225.5
[M-H]-	509.24437	227.1
[M+NH4]+	528.28547	226.1
[M+K]+	549.21481	216.1
[M+H-H2O]+	493.24891	209.4
[M+HCOO]-	555.24985	227.9
[M+CH3COO]-	569.26550	227.1
[M+Na-2H]-	531.22632	216.8
[M]+	510.25110	219.7
[M]-	510.25220	219.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

511.25893

223.7

[M+Na]+

533.24087

225.5

[M-H]-

509.24437

227.1

[M+NH4]+

528.28547

226.1

[M+K]+

549.21481

216.1

[M+H-H2O]+

493.24891

209.4

[M+HCOO]-

555.24985

227.9

[M+CH3COO]-

569.26550

227.1

[M+Na-2H]-

531.22632

216.8

[M]+

510.25110

219.7

[M]-

510.25220

219.7

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-(2-hydroxy-3-(4-methylphenylthio)propyl)piperazine

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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