PubChemLite - Schembl8855772 (C26H16Cl4N2O2S2)

Structural Information

Molecular Formula

SMILES

C1=CC=C(C(=C1)C(=O)NC2=C(C=C(C=C2)Cl)Cl)SSC3=CC=CC=C3C(=O)NC4=C(C=C(C=C4)Cl)Cl

InChI

InChI=1S/C26H16Cl4N2O2S2/c27-15-9-11-21(19(29)13-15)31-25(33)17-5-1-3-7-23(17)35-36-24-8-4-2-6-18(24)26(34)32-22-12-10-16(28)14-20(22)30/h1-14H,(H,31,33)(H,32,34)

InChIKey

KSOXWUWHJAZNDP-UHFFFAOYSA-N

Compound name

N-(2,4-dichlorophenyl)-2-[[2-[(2,4-dichlorophenyl)carbamoyl]phenyl]disulfanyl]benzamide

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]+	592.94801	218.1
[M+Na]+	614.92995	225.2
[M-H]-	590.93345	226.9
[M+NH4]+	609.97455	223.4
[M+K]+	630.90389	216.9
[M+H-H2O]+	574.93799	212.2
[M+HCOO]-	636.93893	212.5
[M+CH3COO]-	650.95458	223.6
[M+Na-2H]-	612.91540	215.4
[M]+	591.94018	224.7
[M]-	591.94128	224.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

592.94801

218.1

[M+Na]+

614.92995

225.2

[M-H]-

590.93345

226.9

[M+NH4]+

609.97455

223.4

[M+K]+

630.90389

216.9

[M+H-H2O]+

574.93799

212.2

[M+HCOO]-

636.93893

212.5

[M+CH3COO]-

650.95458

223.6

[M+Na-2H]-

612.91540

215.4

[M]+

591.94018

224.7

[M]-

591.94128

224.7

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

Schembl8855772

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe