PubChemLite - 69838-60-4 (C26H25ClF3N3O2S)

Structural Information

Molecular Formula

SMILES

C1CN(CCN1CCOC(=O)C2=CC=CC=C2NC3=CC(=CC=C3)SC(F)(F)F)C4=CC(=CC=C4)Cl

InChI

InChI=1S/C26H25ClF3N3O2S/c27-19-5-3-7-21(17-19)33-13-11-32(12-14-33)15-16-35-25(34)23-9-1-2-10-24(23)31-20-6-4-8-22(18-20)36-26(28,29)30/h1-10,17-18,31H,11-16H2

InChIKey

CYZMKOGILQUQRZ-UHFFFAOYSA-N

Compound name

2-[4-(3-chlorophenyl)piperazin-1-yl]ethyl 2-[3-(trifluoromethylsulfanyl)anilino]benzoate

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]+	536.13808	221.8
[M+Na]+	558.12002	226.5
[M-H]-	534.12352	226.1
[M+NH4]+	553.16462	224.6
[M+K]+	574.09396	217.3
[M+H-H2O]+	518.12806	207.4
[M+HCOO]-	580.12900	224.2
[M+CH3COO]-	594.14465	243.2
[M+Na-2H]-	556.10547	219.5
[M]+	535.13025	219.9
[M]-	535.13135	219.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

536.13808

221.8

[M+Na]+

558.12002

226.5

[M-H]-

534.12352

226.1

[M+NH4]+

553.16462

224.6

[M+K]+

574.09396

217.3

[M+H-H2O]+

518.12806

207.4

[M+HCOO]-

580.12900

224.2

[M+CH3COO]-

594.14465

243.2

[M+Na-2H]-

556.10547

219.5

[M]+

535.13025

219.9

[M]-

535.13135

219.9

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

69838-60-4

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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