PubChemLite - 4-(4,4-bis(4-fluorophenyl)butyl)-alpha-((phenylthio)methyl)-1-piperazineethanol (C29H34F2N2OS)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C29H34F2N2OS/c30-25-12-8-23(9-13-25)29(24-10-14-26(31)15-11-24)7-4-16-32-17-19-33(20-18-32)21-27(34)22-35-28-5-2-1-3-6-28/h1-3,5-6,8-15,27,29,34H,4,7,16-22H2

InChIKey

KMONIWZOMQQSPR-UHFFFAOYSA-N

Compound name

1-[4-[4,4-bis(4-fluorophenyl)butyl]piperazin-1-yl]-3-phenylsulfanylpropan-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]+	497.24328	218.9
[M+Na]+	519.22522	220.2
[M-H]-	495.22872	222.1
[M+NH4]+	514.26982	221.5
[M+K]+	535.19916	211.0
[M+H-H2O]+	479.23326	204.6
[M+HCOO]-	541.23420	223.4
[M+CH3COO]-	555.24985	222.3
[M+Na-2H]-	517.21067	213.2
[M]+	496.23545	214.1
[M]-	496.23655	214.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

497.24328

218.9

[M+Na]+

519.22522

220.2

[M-H]-

495.22872

222.1

[M+NH4]+

514.26982

221.5

[M+K]+

535.19916

211.0

[M+H-H2O]+

479.23326

204.6

[M+HCOO]-

541.23420

223.4

[M+CH3COO]-

555.24985

222.3

[M+Na-2H]-

517.21067

213.2

[M]+

496.23545

214.1

[M]-

496.23655

214.1

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

4-(4,4-bis(4-fluorophenyl)butyl)-alpha-((phenylthio)methyl)-1-piperazineethanol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe