PubChemLite - 1-naphthalenesulfonic acid, 4-((2,6-dihydroxy-3-((7-sulfo-1-naphthalenyl)azo)phenyl)azo)-, disodium salt (C26H18N4O8S2)

Structural Information

Molecular Formula

SMILES

C1=CC=C2C(=C1)C(=CC=C2S(=O)(=O)O)N/N=C/3\C(=O)C=C/C(=N\NC4=CC=CC5=C4C=C(C=C5)S(=O)(=O)O)/C3=O

InChI

InChI=1S/C26H18N4O8S2/c31-23-12-10-22(29-27-20-7-3-4-15-8-9-16(14-19(15)20)39(33,34)35)26(32)25(23)30-28-21-11-13-24(40(36,37)38)18-6-2-1-5-17(18)21/h1-14,27-28H,(H,33,34,35)(H,36,37,38)/b29-22+,30-25+

InChIKey

HLMNXSYQCUHIBI-VFQNUHPQSA-N

Compound name

4-[(2E)-2-[(5E)-2,6-dioxo-5-[(7-sulfonaphthalen-1-yl)hydrazinylidene]cyclohex-3-en-1-ylidene]hydrazinyl]naphthalene-1-sulfonic 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]+	579.06388	227.4
[M+Na]+	601.04582	234.3
[M-H]-	577.04932	237.2
[M+NH4]+	596.09042	230.7
[M+K]+	617.01976	228.9
[M+H-H2O]+	561.05386	216.8
[M+HCOO]-	623.05480	241.5
[M+CH3COO]-	637.07045	258.2
[M+Na-2H]-	599.03127	240.5
[M]+	578.05605	233.5
[M]-	578.05715	233.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

579.06388

227.4

[M+Na]+

601.04582

234.3

[M-H]-

577.04932

237.2

[M+NH4]+

596.09042

230.7

[M+K]+

617.01976

228.9

[M+H-H2O]+

561.05386

216.8

[M+HCOO]-

623.05480

241.5

[M+CH3COO]-

637.07045

258.2

[M+Na-2H]-

599.03127

240.5

[M]+

578.05605

233.5

[M]-

578.05715

233.5

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

1-naphthalenesulfonic acid, 4-((2,6-dihydroxy-3-((7-sulfo-1-naphthalenyl)azo)phenyl)azo)-, disodium salt

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe