PubChemLite - Einecs 250-799-7 (C36H34Cl2N6O6)

Structural Information

Molecular Formula

SMILES

CCOC1=CC=C(C=C1)NC(=O)C(C(=O)C)N=NC2=C(C=C(C=C2)C3=CC(=C(C=C3)N=NC(C(=O)C)C(=O)NC4=CC=C(C=C4)OCC)Cl)Cl

InChI

InChI=1S/C36H34Cl2N6O6/c1-5-49-27-13-9-25(10-14-27)39-35(47)33(21(3)45)43-41-31-17-7-23(19-29(31)37)24-8-18-32(30(38)20-24)42-44-34(22(4)46)36(48)40-26-11-15-28(16-12-26)50-6-2/h7-20,33-34H,5-6H2,1-4H3,(H,39,47)(H,40,48)

InChIKey

LNBRYDZEIVHGHO-UHFFFAOYSA-N

Compound name

2-[[2-chloro-4-[3-chloro-4-[[1-(4-ethoxyanilino)-1,3-dioxobutan-2-yl]diazenyl]phenyl]phenyl]diazenyl]-N-(4-ethoxyphenyl)-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]+	717.19898	272.0
[M+Na]+	739.18092	272.7
[M-H]-	715.18442	287.4
[M+NH4]+	734.22552	270.9
[M+K]+	755.15486	271.7
[M+H-H2O]+	699.18896	258.9
[M+HCOO]-	761.18990	289.7
[M+CH3COO]-	775.20555	300.5
[M+Na-2H]-	737.16637	268.1
[M]+	716.19115	283.8
[M]-	716.19225	283.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

717.19898

272.0

[M+Na]+

739.18092

272.7

[M-H]-

715.18442

287.4

[M+NH4]+

734.22552

270.9

[M+K]+

755.15486

271.7

[M+H-H2O]+

699.18896

258.9

[M+HCOO]-

761.18990

289.7

[M+CH3COO]-

775.20555

300.5

[M+Na-2H]-

737.16637

268.1

[M]+

716.19115

283.8

[M]-

716.19225

283.8

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

Einecs 250-799-7

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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