PubChemLite - Chembl210112 (C23H20ClF3N6O3S2)

Structural Information

Molecular Formula

SMILES

CC1=NC2=C(C=C1)C(=CC(=C2N3C(=NN=C3SCC(=O)NC4=C(C=C(C=C4)S(=O)(=O)N)Cl)C(F)(F)F)C)C

InChI

InChI=1S/C23H20ClF3N6O3S2/c1-11-8-12(2)20(19-15(11)6-4-13(3)29-19)33-21(23(25,26)27)31-32-22(33)37-10-18(34)30-17-7-5-14(9-16(17)24)38(28,35)36/h4-9H,10H2,1-3H3,(H,30,34)(H2,28,35,36)

InChIKey

LGIYXRYWHLTDGY-UHFFFAOYSA-N

Compound name

N-(2-chloro-4-sulfamoylphenyl)-2-[[5-(trifluoromethyl)-4-(2,5,7-trimethylquinolin-8-yl)-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]+	585.07518	231.2
[M+Na]+	607.05712	243.0
[M-H]-	583.06062	234.2
[M+NH4]+	602.10172	233.9
[M+K]+	623.03106	233.2
[M+H-H2O]+	567.06516	221.0
[M+HCOO]-	629.06610	231.1
[M+CH3COO]-	643.08175	254.2
[M+Na-2H]-	605.04257	230.8
[M]+	584.06735	237.3
[M]-	584.06845	237.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

585.07518

231.2

[M+Na]+

607.05712

243.0

[M-H]-

583.06062

234.2

[M+NH4]+

602.10172

233.9

[M+K]+

623.03106

233.2

[M+H-H2O]+

567.06516

221.0

[M+HCOO]-

629.06610

231.1

[M+CH3COO]-

643.08175

254.2

[M+Na-2H]-

605.04257

230.8

[M]+

584.06735

237.3

[M]-

584.06845

237.3

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

Chembl210112

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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