PubChemLite - 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]+	643.09853	248.2
[M+Na]+	665.08047	251.3
[M-H]-	641.08397	259.2
[M+NH4]+	660.12507	248.0
[M+K]+	681.05441	244.5
[M+H-H2O]+	625.08851	235.4
[M+HCOO]-	687.08945	259.4
[M+CH3COO]-	701.10510	269.4
[M+Na-2H]-	663.06592	256.8
[M]+	642.09070	255.5
[M]-	642.09180	255.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

643.09853

248.2

[M+Na]+

665.08047

251.3

[M-H]-

641.08397

259.2

[M+NH4]+

660.12507

248.0

[M+K]+

681.05441

244.5

[M+H-H2O]+

625.08851

235.4

[M+HCOO]-

687.08945

259.4

[M+CH3COO]-

701.10510

269.4

[M+Na-2H]-

663.06592

256.8

[M]+

642.09070

255.5

[M]-

642.09180

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

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