PubChemLite - N-{3-[5-(2-chloro-4-pyrimidinyl)-2-(1,1-diethylethyl)-1,3-thiazol-4-yl]-2-fluoraphenyl}-2,6-difluorobenzenesulfonamide (C23H18ClF3N4O2S2)

Structural Information

Molecular Formula

SMILES

CC(C)(C)C1=NC(=C(S1)C2=NC(=NC=C2)Cl)C3=C(C(=CC=C3)NS(=O)(=O)C4=C(C=CC=C4F)F)F

InChI

InChI=1S/C23H18ClF3N4O2S2/c1-23(2,3)21-30-18(19(34-21)16-10-11-28-22(24)29-16)12-6-4-9-15(17(12)27)31-35(32,33)20-13(25)7-5-8-14(20)26/h4-11,31H,1-3H3

InChIKey

IOJHPWJJWDACRN-UHFFFAOYSA-N

Compound name

N-[3-[2-tert-butyl-5-(2-chloropyrimidin-4-yl)-1,3-thiazol-4-yl]-2-fluorophenyl]-2,6-difluorobenzenesulfonamide

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]+	539.05848	221.3
[M+Na]+	561.04042	233.4
[M-H]-	537.04392	227.8
[M+NH4]+	556.08502	226.5
[M+K]+	577.01436	223.1
[M+H-H2O]+	521.04846	210.0
[M+HCOO]-	583.04940	223.1
[M+CH3COO]-	597.06505	228.4
[M+Na-2H]-	559.02587	219.2
[M]+	538.05065	225.4
[M]-	538.05175	225.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

539.05848

221.3

[M+Na]+

561.04042

233.4

[M-H]-

537.04392

227.8

[M+NH4]+

556.08502

226.5

[M+K]+

577.01436

223.1

[M+H-H2O]+

521.04846

210.0

[M+HCOO]-

583.04940

223.1

[M+CH3COO]-

597.06505

228.4

[M+Na-2H]-

559.02587

219.2

[M]+

538.05065

225.4

[M]-

538.05175

225.4

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

N-{3-[5-(2-chloro-4-pyrimidinyl)-2-(1,1-diethylethyl)-1,3-thiazol-4-yl]-2-fluoraphenyl}-2,6-difluorobenzenesulfonamide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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