PubChemLite - 63192-51-8 (C23H18N4O8S2)

Structural Information

Molecular Formula

SMILES

C1=CC=C(C=C1)C(=O)NC2=CC(=C(C=C2)N=NC3=C(C=CC4=CC(=CC(=C43)O)S(=O)(=O)O)N)S(=O)(=O)O

InChI

InChI=1S/C23H18N4O8S2/c24-17-8-6-14-10-16(36(30,31)32)12-19(28)21(14)22(17)27-26-18-9-7-15(11-20(18)37(33,34)35)25-23(29)13-4-2-1-3-5-13/h1-12,28H,24H2,(H,25,29)(H,30,31,32)(H,33,34,35)

InChIKey

HJVKEQJPWRRVFZ-UHFFFAOYSA-N

Compound name

6-amino-5-[(4-benzamido-2-sulfophenyl)diazenyl]-4-hydroxynaphthalene-2-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]+	543.06388	217.0
[M+Na]+	565.04582	221.2
[M-H]-	541.04932	224.0
[M+NH4]+	560.09042	219.9
[M+K]+	581.01976	216.6
[M+H-H2O]+	525.05386	207.3
[M+HCOO]-	587.05480	228.1
[M+CH3COO]-	601.07045	250.5
[M+Na-2H]-	563.03127	225.9
[M]+	542.05605	219.9
[M]-	542.05715	219.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

543.06388

217.0

[M+Na]+

565.04582

221.2

[M-H]-

541.04932

224.0

[M+NH4]+

560.09042

219.9

[M+K]+

581.01976

216.6

[M+H-H2O]+

525.05386

207.3

[M+HCOO]-

587.05480

228.1

[M+CH3COO]-

601.07045

250.5

[M+Na-2H]-

563.03127

225.9

[M]+

542.05605

219.9

[M]-

542.05715

219.9

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

63192-51-8

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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