PubChemLite - Chembl212387 (C23H20ClF3N6O3S2)

Structural Information

Molecular Formula

SMILES

CN(C)C1=CC=C(C2=CC=CC=C21)N3C(=NN=C3SCC(=O)NC4=C(C=C(C=C4)S(=O)(=O)N)Cl)C(F)(F)F

InChI

InChI=1S/C23H20ClF3N6O3S2/c1-32(2)18-9-10-19(15-6-4-3-5-14(15)18)33-21(23(25,26)27)30-31-22(33)37-12-20(34)29-17-8-7-13(11-16(17)24)38(28,35)36/h3-11H,12H2,1-2H3,(H,29,34)(H2,28,35,36)

InChIKey

RAANKCHOVWESQW-UHFFFAOYSA-N

Compound name

N-(2-chloro-4-sulfamoylphenyl)-2-[[4-[4-(dimethylamino)naphthalen-1-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]+	585.07518	227.8
[M+Na]+	607.05712	237.4
[M-H]-	583.06062	232.6
[M+NH4]+	602.10172	231.6
[M+K]+	623.03106	229.2
[M+H-H2O]+	567.06516	217.3
[M+HCOO]-	629.06610	230.6
[M+CH3COO]-	643.08175	256.9
[M+Na-2H]-	605.04257	229.8
[M]+	584.06735	233.6
[M]-	584.06845	233.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

585.07518

227.8

[M+Na]+

607.05712

237.4

[M-H]-

583.06062

232.6

[M+NH4]+

602.10172

231.6

[M+K]+

623.03106

229.2

[M+H-H2O]+

567.06516

217.3

[M+HCOO]-

629.06610

230.6

[M+CH3COO]-

643.08175

256.9

[M+Na-2H]-

605.04257

229.8

[M]+

584.06735

233.6

[M]-

584.06845

233.6

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

Chembl212387

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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