PubChemLite - 22094-93-5 (C36H32Cl4N6O4)

Structural Information

Molecular Formula

SMILES

CC1=CC(=C(C=C1)NC(=O)C(C(=O)C)N=NC2=C(C=C(C(=C2)Cl)C3=CC(=C(C=C3Cl)N=NC(C(=O)C)C(=O)NC4=C(C=C(C=C4)C)C)Cl)Cl)C

InChI

InChI=1S/C36H32Cl4N6O4/c1-17-7-9-29(19(3)11-17)41-35(49)33(21(5)47)45-43-31-15-25(37)23(13-27(31)39)24-14-28(40)32(16-26(24)38)44-46-34(22(6)48)36(50)42-30-10-8-18(2)12-20(30)4/h7-16,33-34H,1-6H3,(H,41,49)(H,42,50)

InChIKey

GPWXTTPSHZOIKO-UHFFFAOYSA-N

Compound name

2-[[2,5-dichloro-4-[2,5-dichloro-4-[[1-(2,4-dimethylanilino)-1,3-dioxobutan-2-yl]diazenyl]phenyl]phenyl]diazenyl]-N-(2,4-dimethylphenyl)-3-oxobutanamide

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]+	753.13118	278.8
[M+Na]+	775.11312	283.3
[M-H]-	751.11662	291.9
[M+NH4]+	770.15772	278.6
[M+K]+	791.08706	280.9
[M+H-H2O]+	735.12116	268.9
[M+HCOO]-	797.12210	285.7
[M+CH3COO]-	811.13775	303.5
[M+Na-2H]-	773.09857	269.6
[M]+	752.12335	290.8
[M]-	752.12445	290.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

753.13118

278.8

[M+Na]+

775.11312

283.3

[M-H]-

751.11662

291.9

[M+NH4]+

770.15772

278.6

[M+K]+

791.08706

280.9

[M+H-H2O]+

735.12116

268.9

[M+HCOO]-

797.12210

285.7

[M+CH3COO]-

811.13775

303.5

[M+Na-2H]-

773.09857

269.6

[M]+

752.12335

290.8

[M]-

752.12445

290.8

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

22094-93-5

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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