PubChemLite - 882079-56-3 (C28H20Cl4N2O2S3)

Structural Information

Molecular Formula

SMILES

C1=CC(=C(C(=C1)Cl)Cl)NC(=O)CSC2=CC=C(C=C2)SC3=CC=C(C=C3)SCC(=O)NC4=C(C(=CC=C4)Cl)Cl

InChI

InChI=1S/C28H20Cl4N2O2S3/c29-21-3-1-5-23(27(21)31)33-25(35)15-37-17-7-11-19(12-8-17)39-20-13-9-18(10-14-20)38-16-26(36)34-24-6-2-4-22(30)28(24)32/h1-14H,15-16H2,(H,33,35)(H,34,36)

InChIKey

SXKHHUHSKNGNGX-UHFFFAOYSA-N

Compound name

2-[4-[4-[2-(2,3-dichloroanilino)-2-oxoethyl]sulfanylphenyl]sulfanylphenyl]sulfanyl-N-(2,3-dichlorophenyl)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]+	652.95138	223.6
[M+Na]+	674.93332	229.1
[M-H]-	650.93682	231.3
[M+NH4]+	669.97792	226.9
[M+K]+	690.90726	219.7
[M+H-H2O]+	634.94136	218.6
[M+HCOO]-	696.94230	213.1
[M+CH3COO]-	710.95795	227.5
[M+Na-2H]-	672.91877	221.6
[M]+	651.94355	229.7
[M]-	651.94465	229.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

652.95138

223.6

[M+Na]+

674.93332

229.1

[M-H]-

650.93682

231.3

[M+NH4]+

669.97792

226.9

[M+K]+

690.90726

219.7

[M+H-H2O]+

634.94136

218.6

[M+HCOO]-

696.94230

213.1

[M+CH3COO]-

710.95795

227.5

[M+Na-2H]-

672.91877

221.6

[M]+

651.94355

229.7

[M]-

651.94465

229.7

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

882079-56-3

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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