PubChemLite - Einecs 240-470-6 (C26H25ClN6O8)

Structural Information

Molecular Formula

SMILES

CC(=O)NC1=CC(=C(C=C1N=NC2=C(C=C(C=C2Cl)[N+](=O)[O-])[N+](=O)[O-])OC)N(CCOC(=O)C)CC3=CC=CC=C3

InChI

InChI=1S/C26H25ClN6O8/c1-16(34)28-21-13-23(31(9-10-41-17(2)35)15-18-7-5-4-6-8-18)25(40-3)14-22(21)29-30-26-20(27)11-19(32(36)37)12-24(26)33(38)39/h4-8,11-14H,9-10,15H2,1-3H3,(H,28,34)

InChIKey

DFAKODSMQXHLIH-UHFFFAOYSA-N

Compound name

2-[5-acetamido-N-benzyl-4-[(2-chloro-4,6-dinitrophenyl)diazenyl]-2-methoxyanilino]ethyl acetate

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]+	585.14948	238.7
[M+Na]+	607.13142	237.6
[M-H]-	583.13492	249.9
[M+NH4]+	602.17602	255.8
[M+K]+	623.10536	229.1
[M+H-H2O]+	567.13946	234.7
[M+HCOO]-	629.14040	259.8
[M+CH3COO]-	643.15605	257.8
[M+Na-2H]-	605.11687	242.2
[M]+	584.14165	243.4
[M]-	584.14275	243.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

585.14948

238.7

[M+Na]+

607.13142

237.6

[M-H]-

583.13492

249.9

[M+NH4]+

602.17602

255.8

[M+K]+

623.10536

229.1

[M+H-H2O]+

567.13946

234.7

[M+HCOO]-

629.14040

259.8

[M+CH3COO]-

643.15605

257.8

[M+Na-2H]-

605.11687

242.2

[M]+

584.14165

243.4

[M]-

584.14275

243.4

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

Einecs 240-470-6

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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