PubChemLite - Einecs 262-077-9 (C24H23N5O7S)

Structural Information

Molecular Formula

SMILES

CC(=O)C(C(=O)NC1=C(C=C(C=C1)OC)OC)N=NC2=CC=C(C=C2)N=NC3=CC=C(C=C3)S(=O)(=O)O

InChI

InChI=1S/C24H23N5O7S/c1-15(30)23(24(31)25-21-13-10-19(35-2)14-22(21)36-3)29-28-17-6-4-16(5-7-17)26-27-18-8-11-20(12-9-18)37(32,33)34/h4-14,23H,1-3H3,(H,25,31)(H,32,33,34)

InChIKey

UNJKOJFODAGWEV-UHFFFAOYSA-N

Compound name

4-[[4-[[1-(2,4-dimethoxyanilino)-1,3-dioxobutan-2-yl]diazenyl]phenyl]diazenyl]benzenesulfonic acid

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]+	526.13912	220.9
[M+Na]+	548.12106	223.6
[M-H]-	524.12456	233.7
[M+NH4]+	543.16566	226.0
[M+K]+	564.09500	223.0
[M+H-H2O]+	508.12910	208.4
[M+HCOO]-	570.13004	244.5
[M+CH3COO]-	584.14569	260.4
[M+Na-2H]-	546.10651	225.2
[M]+	525.13129	228.8
[M]-	525.13239	228.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

526.13912

220.9

[M+Na]+

548.12106

223.6

[M-H]-

524.12456

233.7

[M+NH4]+

543.16566

226.0

[M+K]+

564.09500

223.0

[M+H-H2O]+

508.12910

208.4

[M+HCOO]-

570.13004

244.5

[M+CH3COO]-

584.14569

260.4

[M+Na-2H]-

546.10651

225.2

[M]+

525.13129

228.8

[M]-

525.13239

228.8

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

Einecs 262-077-9

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe