Einecs 267-301-9 (C36H21Cl4N5O5)

Structural Information

Molecular Formula

SMILES

C1=CC=C(C=C1)C(=O)NC2=CC=CC3=C2C(=O)C4=C(C3=O)C(=CC=C4)N=NC(C(=O)NC5=C(C(=CC=C5)Cl)Cl)C(=O)NC6=C(C(=CC=C6)Cl)Cl

InChI

InChI=1S/C36H21Cl4N5O5/c37-21-12-6-16-25(29(21)39)42-35(49)31(36(50)43-26-17-7-13-22(38)30(26)40)45-44-24-15-5-11-20-28(24)33(47)19-10-4-14-23(27(19)32(20)46)41-34(48)18-8-2-1-3-9-18/h1-17,31H,(H,41,48)(H,42,49)(H,43,50)

InChIKey

UYUMJRLBPXJPGE-UHFFFAOYSA-N

Compound name

2-[(5-benzamido-9,10-dioxoanthracen-1-yl)diazenyl]-N,N'-bis(2,3-dichlorophenyl)propanediamide

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]+	744.036936	258.2
[M+Na]+	766.018878	263.3
[M-H]-	742.022384	269.5
[M+NH4]+	761.063483	258.3
[M+K]+	781.992818	260.5
[M+H-H2O]+	726.026920	248.1
[M+HCOO]-	788.027861	261.4
[M+CH3COO]-	802.043511	261.3
[M+Na-2H]-	764.004326	256.9
[M]+	743.02911142	266.6
[M]-	743.03020858	266.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

744.036936

258.2

[M+Na]+

766.018878

263.3

[M-H]-

742.022384

269.5

[M+NH4]+

761.063483

258.3

[M+K]+

781.992818

260.5

[M+H-H2O]+

726.026920

248.1

[M+HCOO]-

788.027861

261.4

[M+CH3COO]-

802.043511

261.3

[M+Na-2H]-

764.004326

256.9

[M]+

743.02911142

266.6

[M]-

743.03020858

266.6

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

Einecs 267-301-9

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe