PubChemLite - Direct yellow 4 free acid (C26H20N4O8S2)

Structural Information

Molecular Formula

SMILES

C1=CC(=CC=C1N=NC2=CC(=C(C=C2)/C=C/C3=C(C=C(C=C3)N=NC4=CC=C(C=C4)O)S(=O)(=O)O)S(=O)(=O)O)O

InChI

InChI=1S/C26H20N4O8S2/c31-23-11-7-19(8-12-23)27-29-21-5-3-17(25(15-21)39(33,34)35)1-2-18-4-6-22(16-26(18)40(36,37)38)30-28-20-9-13-24(32)14-10-20/h1-16,31-32H,(H,33,34,35)(H,36,37,38)/b2-1+,29-27?,30-28?

InChIKey

HNJRBCJUHORNHV-CJEIWIIRSA-N

Compound name

5-[(4-hydroxyphenyl)diazenyl]-2-[(E)-2-[4-[(4-hydroxyphenyl)diazenyl]-2-sulfophenyl]ethenyl]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]+	581.07955	232.1
[M+Na]+	603.06149	236.5
[M-H]-	579.06499	243.1
[M+NH4]+	598.10609	233.2
[M+K]+	619.03543	230.5
[M+H-H2O]+	563.06953	220.2
[M+HCOO]-	625.07047	247.0
[M+CH3COO]-	639.08612	257.0
[M+Na-2H]-	601.04694	240.0
[M]+	580.07172	236.3
[M]-	580.07282	236.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

581.07955

232.1

[M+Na]+

603.06149

236.5

[M-H]-

579.06499

243.1

[M+NH4]+

598.10609

233.2

[M+K]+

619.03543

230.5

[M+H-H2O]+

563.06953

220.2

[M+HCOO]-

625.07047

247.0

[M+CH3COO]-

639.08612

257.0

[M+Na-2H]-

601.04694

240.0

[M]+

580.07172

236.3

[M]-

580.07282

236.3

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

Direct yellow 4 free acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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