PubChemLite - Nsc4493 (C28H18Cl4N4O2S2)

Structural Information

Molecular Formula

SMILES

C1=CC=C(C(=C1)C(=O)N/N=C/C2=C(C=C(C=C2)Cl)Cl)SSC3=CC=CC=C3C(=O)N/N=C/C4=C(C=C(C=C4)Cl)Cl

InChI

InChI=1S/C28H18Cl4N4O2S2/c29-19-11-9-17(23(31)13-19)15-33-35-27(37)21-5-1-3-7-25(21)39-40-26-8-4-2-6-22(26)28(38)36-34-16-18-10-12-20(30)14-24(18)32/h1-16H,(H,35,37)(H,36,38)/b33-15+,34-16+

InChIKey

SUXMNCJNEVPTAT-KXJQYHRCSA-N

Compound name

N-[(E)-(2,4-dichlorophenyl)methylideneamino]-2-[[2-[[(E)-(2,4-dichlorophenyl)methylideneamino]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]+	646.96978	237.7
[M+Na]+	668.95172	243.6
[M-H]-	644.95522	248.0
[M+NH4]+	663.99632	241.4
[M+K]+	684.92566	235.2
[M+H-H2O]+	628.95976	230.2
[M+HCOO]-	690.96070	235.9
[M+CH3COO]-	704.97635	242.1
[M+Na-2H]-	666.93717	235.9
[M]+	645.96195	245.4
[M]-	645.96305	245.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

646.96978

237.7

[M+Na]+

668.95172

243.6

[M-H]-

644.95522

248.0

[M+NH4]+

663.99632

241.4

[M+K]+

684.92566

235.2

[M+H-H2O]+

628.95976

230.2

[M+HCOO]-

690.96070

235.9

[M+CH3COO]-

704.97635

242.1

[M+Na-2H]-

666.93717

235.9

[M]+

645.96195

245.4

[M]-

645.96305

245.4

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

Nsc4493

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe