PubChemLite - Benzenesulfonic acid, 3-((ethyl(4-(2-(4-(2-phenyldiazenyl)phenyl)diazenyl)phenyl)amino)methyl)-, sodium salt (1:1) (C27H25N5O3S)

Structural Information

Molecular Formula

SMILES

CCN(CC1=CC(=CC=C1)S(=O)(=O)O)C2=CC=C(C=C2)N=NC3=CC=C(C=C3)N=NC4=CC=CC=C4

InChI

InChI=1S/C27H25N5O3S/c1-2-32(20-21-7-6-10-27(19-21)36(33,34)35)26-17-15-25(16-18-26)31-30-24-13-11-23(12-14-24)29-28-22-8-4-3-5-9-22/h3-19H,2,20H2,1H3,(H,33,34,35)

InChIKey

DEMDFPFHJIDMDP-UHFFFAOYSA-N

Compound name

3-[[N-ethyl-4-[(4-phenyldiazenylphenyl)diazenyl]anilino]methyl]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]+	500.17510	219.3
[M+Na]+	522.15704	223.5
[M-H]-	498.16054	235.8
[M+NH4]+	517.20164	226.2
[M+K]+	538.13098	219.1
[M+H-H2O]+	482.16508	205.6
[M+HCOO]-	544.16602	245.6
[M+CH3COO]-	558.18167	257.1
[M+Na-2H]-	520.14249	226.2
[M]+	499.16727	224.1
[M]-	499.16837	224.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

500.17510

219.3

[M+Na]+

522.15704

223.5

[M-H]-

498.16054

235.8

[M+NH4]+

517.20164

226.2

[M+K]+

538.13098

219.1

[M+H-H2O]+

482.16508

205.6

[M+HCOO]-

544.16602

245.6

[M+CH3COO]-

558.18167

257.1

[M+Na-2H]-

520.14249

226.2

[M]+

499.16727

224.1

[M]-

499.16837

224.1

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

Benzenesulfonic acid, 3-((ethyl(4-(2-(4-(2-phenyldiazenyl)phenyl)diazenyl)phenyl)amino)methyl)-, sodium salt (1:1)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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