PubChemLite - Direct black 3 (C26H19N5O4S)

Structural Information

Molecular Formula

SMILES

C1=CC=C(C=C1)N=NC2=CC=C(C3=CC=CC=C32)N=NC4=C(C=C5C=CC(=CC5=C4O)N)S(=O)(=O)O

InChI

InChI=1S/C26H19N5O4S/c27-17-11-10-16-14-24(36(33,34)35)25(26(32)21(16)15-17)31-30-23-13-12-22(19-8-4-5-9-20(19)23)29-28-18-6-2-1-3-7-18/h1-15,32H,27H2,(H,33,34,35)

InChIKey

NQZIRZFUIYEPSW-UHFFFAOYSA-N

Compound name

6-amino-4-hydroxy-3-[(4-phenyldiazenylnaphthalen-1-yl)diazenyl]naphthalene-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]+	498.12306	212.4
[M+Na]+	520.10500	220.6
[M-H]-	496.10850	225.7
[M+NH4]+	515.14960	220.6
[M+K]+	536.07894	215.3
[M+H-H2O]+	480.11304	200.6
[M+HCOO]-	542.11398	235.8
[M+CH3COO]-	556.12963	221.4
[M+Na-2H]-	518.09045	223.2
[M]+	497.11523	217.5
[M]-	497.11633	217.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

498.12306

212.4

[M+Na]+

520.10500

220.6

[M-H]-

496.10850

225.7

[M+NH4]+

515.14960

220.6

[M+K]+

536.07894

215.3

[M+H-H2O]+

480.11304

200.6

[M+HCOO]-

542.11398

235.8

[M+CH3COO]-

556.12963

221.4

[M+Na-2H]-

518.09045

223.2

[M]+

497.11523

217.5

[M]-

497.11633

217.5

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

Direct black 3

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe