PubChemLite - Direct black 51 (C27H19N5O7S)

Structural Information

Molecular Formula

SMILES

C1=CC=C2C(=C1)C(=CC=C2N=NC3=C(C=C4C=CC(=CC4=C3O)N)S(=O)(=O)O)N=NC5=CC(=C(C=C5)O)C(=O)O

InChI

InChI=1S/C27H19N5O7S/c28-15-6-5-14-11-24(40(37,38)39)25(26(34)19(14)12-15)32-31-22-9-8-21(17-3-1-2-4-18(17)22)30-29-16-7-10-23(33)20(13-16)27(35)36/h1-13,33-34H,28H2,(H,35,36)(H,37,38,39)

InChIKey

BIPYUCPDXAJSHL-UHFFFAOYSA-N

Compound name

5-[[4-[(7-amino-1-hydroxy-3-sulfonaphthalen-2-yl)diazenyl]naphthalen-1-yl]diazenyl]-2-hydroxybenzoic 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]+	558.10778	225.3
[M+Na]+	580.08972	237.4
[M+NH4]+	575.13432	229.0
[M+K]+	596.06366	230.2
[M-H]-	556.09322	232.4
[M+Na-2H]-	578.07517	233.8
[M]+	557.09995	229.2
[M]-	557.10105	229.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

558.10778

225.3

[M+Na]+

580.08972

237.4

[M+NH4]+

575.13432

229.0

[M+K]+

596.06366

230.2

[M-H]-

556.09322

232.4

[M+Na-2H]-

578.07517

233.8

[M]+

557.09995

229.2

[M]-

557.10105

229.2

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

Direct black 51

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe