PubChemLite - 1-(4,4-bis(4-fluorophenyl)butyl)-4-(3-(4-chlorophenylthio)-2-hydroxypropyl)piperazine (C29H33ClF2N2OS)

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)O

InChI

InChI=1S/C29H33ClF2N2OS/c30-24-7-13-28(14-8-24)36-21-27(35)20-34-18-16-33(17-19-34)15-1-2-29(22-3-9-25(31)10-4-22)23-5-11-26(32)12-6-23/h3-14,27,29,35H,1-2,15-21H2

InChIKey

ZENZSMIOBFJWKP-UHFFFAOYSA-N

Compound name

1-[4-[4,4-bis(4-fluorophenyl)butyl]piperazin-1-yl]-3-(4-chlorophenyl)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]+	531.20428	223.0
[M+Na]+	553.18622	225.9
[M-H]-	529.18972	226.6
[M+NH4]+	548.23082	225.6
[M+K]+	569.16016	215.7
[M+H-H2O]+	513.19426	209.4
[M+HCOO]-	575.19520	223.2
[M+CH3COO]-	589.21085	226.6
[M+Na-2H]-	551.17167	216.5
[M]+	530.19645	221.3
[M]-	530.19755	221.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

531.20428

223.0

[M+Na]+

553.18622

225.9

[M-H]-

529.18972

226.6

[M+NH4]+

548.23082

225.6

[M+K]+

569.16016

215.7

[M+H-H2O]+

513.19426

209.4

[M+HCOO]-

575.19520

223.2

[M+CH3COO]-

589.21085

226.6

[M+Na-2H]-

551.17167

216.5

[M]+

530.19645

221.3

[M]-

530.19755

221.3

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-chlorophenylthio)-2-hydroxypropyl)piperazine

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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