PubChemLite - Chembl214306 (C20H14ClF3N6O3S2)

Structural Information

Molecular Formula

SMILES

C1=CC2=C(C(=C1)N3C(=NN=C3SCC(=O)NC4=C(C=C(C=C4)S(=O)(=O)N)Cl)C(F)(F)F)N=CC=C2

InChI

InChI=1S/C20H14ClF3N6O3S2/c21-13-9-12(35(25,32)33)6-7-14(13)27-16(31)10-34-19-29-28-18(20(22,23)24)30(19)15-5-1-3-11-4-2-8-26-17(11)15/h1-9H,10H2,(H,27,31)(H2,25,32,33)

InChIKey

WEJKGJSYLSEFOL-UHFFFAOYSA-N

Compound name

N-(2-chloro-4-sulfamoylphenyl)-2-[[4-quinolin-8-yl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide

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]+	543.02822	215.4
[M+Na]+	565.01016	226.8
[M-H]-	541.01366	218.1
[M+NH4]+	560.05476	219.2
[M+K]+	580.98410	217.2
[M+H-H2O]+	525.01820	205.2
[M+HCOO]-	587.01914	216.7
[M+CH3COO]-	601.03479	221.7
[M+Na-2H]-	562.99561	218.4
[M]+	542.02039	219.6
[M]-	542.02149	219.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

543.02822

215.4

[M+Na]+

565.01016

226.8

[M-H]-

541.01366

218.1

[M+NH4]+

560.05476

219.2

[M+K]+

580.98410

217.2

[M+H-H2O]+

525.01820

205.2

[M+HCOO]-

587.01914

216.7

[M+CH3COO]-

601.03479

221.7

[M+Na-2H]-

562.99561

218.4

[M]+

542.02039

219.6

[M]-

542.02149

219.6

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

Chembl214306

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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