PubChemLite - Reactive black 5 (C26H25N5O19S6)

Structural Information

Molecular Formula

SMILES

C1=CC(=CC=C1N=NC2=C(C3=C(C(=C(C=C3C=C2S(=O)(=O)O)S(=O)(=O)O)N=NC4=CC=C(C=C4)S(=O)(=O)CCOS(=O)(=O)O)N)O)S(=O)(=O)CCOS(=O)(=O)O

InChI

InChI=1S/C26H25N5O19S6/c27-23-22-15(13-20(53(37,38)39)24(23)30-28-16-1-5-18(6-2-16)51(33,34)11-9-49-55(43,44)45)14-21(54(40,41)42)25(26(22)32)31-29-17-3-7-19(8-4-17)52(35,36)12-10-50-56(46,47)48/h1-8,13-14,32H,9-12,27H2,(H,37,38,39)(H,40,41,42)(H,43,44,45)(H,46,47,48)

InChIKey

OTKRGWXWWWNPKU-UHFFFAOYSA-N

Compound name

4-amino-5-hydroxy-3,6-bis[[4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]naphthalene-2,7-disulfonic 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]+	903.95408	248.3
[M+Na]+	925.93602	261.6
[M-H]-	901.93952	253.3
[M+NH4]+	920.98062	255.1
[M+K]+	941.90996	248.5
[M+H-H2O]+	885.94406	240.2
[M+HCOO]-	947.94500	256.4
[M+CH3COO]-	961.96065	259.2
[M+Na-2H]-	923.92147	269.9
[M]+	902.94625	281.9
[M]-	902.94735	281.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

903.95408

248.3

[M+Na]+

925.93602

261.6

[M-H]-

901.93952

253.3

[M+NH4]+

920.98062

255.1

[M+K]+

941.90996

248.5

[M+H-H2O]+

885.94406

240.2

[M+HCOO]-

947.94500

256.4

[M+CH3COO]-

961.96065

259.2

[M+Na-2H]-

923.92147

269.9

[M]+

902.94625

281.9

[M]-

902.94735

281.9

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

Reactive black 5

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe