PubChemLite - 72141-56-1 (C27H22ClF3N4O3S)

Structural Information

Molecular Formula

SMILES

C1CN(CCN1C(=O)C2=CC=C(C=C2)NC3=C4C=CC(=CC4=NC=C3)C(F)(F)F)S(=O)(=O)C5=CC=C(C=C5)Cl

InChI

InChI=1S/C27H22ClF3N4O3S/c28-20-4-8-22(9-5-20)39(37,38)35-15-13-34(14-16-35)26(36)18-1-6-21(7-2-18)33-24-11-12-32-25-17-19(27(29,30)31)3-10-23(24)25/h1-12,17H,13-16H2,(H,32,33)

InChIKey

HVICCLWOVOURCK-UHFFFAOYSA-N

Compound name

[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-[4-[[7-(trifluoromethyl)quinolin-4-yl]amino]phenyl]methanone

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]+	575.11263	229.8
[M+Na]+	597.09457	236.4
[M-H]-	573.09807	234.3
[M+NH4]+	592.13917	230.3
[M+K]+	613.06851	227.3
[M+H-H2O]+	557.10261	215.1
[M+HCOO]-	619.10355	228.9
[M+CH3COO]-	633.11920	233.6
[M+Na-2H]-	595.08002	231.3
[M]+	574.10480	227.4
[M]-	574.10590	227.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

575.11263

229.8

[M+Na]+

597.09457

236.4

[M-H]-

573.09807

234.3

[M+NH4]+

592.13917

230.3

[M+K]+

613.06851

227.3

[M+H-H2O]+

557.10261

215.1

[M+HCOO]-

619.10355

228.9

[M+CH3COO]-

633.11920

233.6

[M+Na-2H]-

595.08002

231.3

[M]+

574.10480

227.4

[M]-

574.10590

227.4

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

72141-56-1

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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