Benzenesulfonic acid, 2,2'-thiobis[5-[(4-ethoxyphenyl)azo]-, disodium salt (C28H26N4O8S3)

Structural Information

Molecular Formula

SMILES

CCOC1=CC=C(C=C1)N=NC2=CC(=C(C=C2)SC3=C(C=C(C=C3)N=NC4=CC=C(C=C4)OCC)S(=O)(=O)O)S(=O)(=O)O

InChI

InChI=1S/C28H26N4O8S3/c1-3-39-23-11-5-19(6-12-23)29-31-21-9-15-25(27(17-21)42(33,34)35)41-26-16-10-22(18-28(26)43(36,37)38)32-30-20-7-13-24(14-8-20)40-4-2/h5-18H,3-4H2,1-2H3,(H,33,34,35)(H,36,37,38)

InChIKey

XBPAOWDSWITNCH-UHFFFAOYSA-N

Compound name

5-[(4-ethoxyphenyl)diazenyl]-2-[4-[(4-ethoxyphenyl)diazenyl]-2-sulfophenyl]sulfanylbenzenesulfonic 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]+	643.098526	248.2
[M+Na]+	665.080468	251.3
[M-H]-	641.083974	259.2
[M+NH4]+	660.125073	248.0
[M+K]+	681.054408	244.5
[M+H-H2O]+	625.088510	235.4
[M+HCOO]-	687.089451	259.4
[M+CH3COO]-	701.105101	269.4
[M+Na-2H]-	663.065916	256.8
[M]+	642.09070142	255.5
[M]-	642.09179858	255.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

643.098526

248.2

[M+Na]+

665.080468

251.3

[M-H]-

641.083974

259.2

[M+NH4]+

660.125073

248.0

[M+K]+

681.054408

244.5

[M+H-H2O]+

625.088510

235.4

[M+HCOO]-

687.089451

259.4

[M+CH3COO]-

701.105101

269.4

[M+Na-2H]-

663.065916

256.8

[M]+

642.09070142

255.5

[M]-

642.09179858

255.5

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

Benzenesulfonic acid, 2,2'-thiobis[5-[(4-ethoxyphenyl)azo]-, disodium salt

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe