PubChemLite - Chembl386781 (C23H19ClF3N5O3S2)

Structural Information

Molecular Formula

SMILES

CC1=CC2=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

InChI

InChI=1S/C23H19ClF3N5O3S2/c1-12-3-5-14-6-4-13(2)20(16(14)9-12)32-21(23(25,26)27)30-31-22(32)36-11-19(33)29-18-8-7-15(10-17(18)24)37(28,34)35/h3-10H,11H2,1-2H3,(H,29,33)(H2,28,34,35)

InChIKey

CVMLUHJIFGDCCY-UHFFFAOYSA-N

Compound name

N-(2-chloro-4-sulfamoylphenyl)-2-[[4-(2,7-dimethylnaphthalen-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]+	570.06428	227.0
[M+Na]+	592.04622	238.2
[M-H]-	568.04972	230.8
[M+NH4]+	587.09082	231.4
[M+K]+	608.02016	228.6
[M+H-H2O]+	552.05426	216.9
[M+HCOO]-	614.05520	228.3
[M+CH3COO]-	628.07085	250.4
[M+Na-2H]-	590.03167	227.2
[M]+	569.05645	232.5
[M]-	569.05755	232.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

570.06428

227.0

[M+Na]+

592.04622

238.2

[M-H]-

568.04972

230.8

[M+NH4]+

587.09082

231.4

[M+K]+

608.02016

228.6

[M+H-H2O]+

552.05426

216.9

[M+HCOO]-

614.05520

228.3

[M+CH3COO]-

628.07085

250.4

[M+Na-2H]-

590.03167

227.2

[M]+

569.05645

232.5

[M]-

569.05755

232.5

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

Chembl386781

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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