PubChemLite - Dg-041 (C23H15Cl4FN2O3S2)

Structural Information

Molecular Formula

SMILES

CC1=CN(C2=C(C=C(C=C12)F)/C=C/C(=O)NS(=O)(=O)C3=CC(=C(S3)Cl)Cl)CC4=C(C=C(C=C4)Cl)Cl

InChI

InChI=1S/C23H15Cl4FN2O3S2/c1-12-10-30(11-14-2-4-15(24)7-18(14)25)22-13(6-16(28)8-17(12)22)3-5-20(31)29-35(32,33)21-9-19(26)23(27)34-21/h2-10H,11H2,1H3,(H,29,31)/b5-3+

InChIKey

BFBTVZNKWXWKNZ-HWKANZROSA-N

Compound name

(E)-3-[1-[(2,4-dichlorophenyl)methyl]-5-fluoro-3-methylindol-7-yl]-N-(4,5-dichlorothiophen-2-yl)sulfonylprop-2-enamide

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]+	590.93348	233.0
[M+Na]+	612.91542	245.0
[M-H]-	588.91892	240.3
[M+NH4]+	607.96002	242.8
[M+K]+	628.88936	237.0
[M+H-H2O]+	572.92346	228.7
[M+HCOO]-	634.92440	226.0
[M+CH3COO]-	648.94005	239.6
[M+Na-2H]-	610.90087	226.2
[M]+	589.92565	242.9
[M]-	589.92675	242.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

590.93348

233.0

[M+Na]+

612.91542

245.0

[M-H]-

588.91892

240.3

[M+NH4]+

607.96002

242.8

[M+K]+

628.88936

237.0

[M+H-H2O]+

572.92346

228.7

[M+HCOO]-

634.92440

226.0

[M+CH3COO]-

648.94005

239.6

[M+Na-2H]-

610.90087

226.2

[M]+

589.92565

242.9

[M]-

589.92675

242.9

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

Dg-041

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe