PubChemLite - Einecs 267-243-4 (C36H34Cl2N6O8)

Structural Information

Molecular Formula

SMILES

CC(=O)C(C(=O)NC1=C(C=C(C=C1)OC)OC)N=NC2=C(C=C(C=C2)C3=CC(=C(C=C3)N=NC(C(=O)C)C(=O)NC4=C(C=C(C=C4)OC)OC)Cl)Cl

InChI

InChI=1S/C36H34Cl2N6O8/c1-19(45)33(35(47)39-29-13-9-23(49-3)17-31(29)51-5)43-41-27-11-7-21(15-25(27)37)22-8-12-28(26(38)16-22)42-44-34(20(2)46)36(48)40-30-14-10-24(50-4)18-32(30)52-6/h7-18,33-34H,1-6H3,(H,39,47)(H,40,48)

InChIKey

WFCJLCVNQRYFRP-UHFFFAOYSA-N

Compound name

2-[[2-chloro-4-[3-chloro-4-[[1-(2,4-dimethoxyanilino)-1,3-dioxobutan-2-yl]diazenyl]phenyl]phenyl]diazenyl]-N-(2,4-dimethoxyphenyl)-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]+	749.18878	275.7
[M+Na]+	771.17072	277.1
[M-H]-	747.17422	291.8
[M+NH4]+	766.21532	273.6
[M+K]+	787.14466	278.8
[M+H-H2O]+	731.17876	262.8
[M+HCOO]-	793.17970	293.6
[M+CH3COO]-	807.19535	307.3
[M+Na-2H]-	769.15617	271.4
[M]+	748.18095	290.8
[M]-	748.18205	290.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

749.18878

275.7

[M+Na]+

771.17072

277.1

[M-H]-

747.17422

291.8

[M+NH4]+

766.21532

273.6

[M+K]+

787.14466

278.8

[M+H-H2O]+

731.17876

262.8

[M+HCOO]-

793.17970

293.6

[M+CH3COO]-

807.19535

307.3

[M+Na-2H]-

769.15617

271.4

[M]+

748.18095

290.8

[M]-

748.18205

290.8

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

Einecs 267-243-4

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe