PubChemLite - Ponceau 4r (C20H14N2O10S3)

Structural Information

Molecular Formula

SMILES

C1=CC=C2C(=C1)C(=CC=C2S(=O)(=O)O)N=NC3=C(C=CC4=CC(=CC(=C43)S(=O)(=O)O)S(=O)(=O)O)O

InChI

InChI=1S/C20H14N2O10S3/c23-16-7-5-11-9-12(33(24,25)26)10-18(35(30,31)32)19(11)20(16)22-21-15-6-8-17(34(27,28)29)14-4-2-1-3-13(14)15/h1-10,23H,(H,24,25,26)(H,27,28,29)(H,30,31,32)

InChIKey

JZGWEIPJUAIDHM-UHFFFAOYSA-N

Compound name

7-hydroxy-8-[(4-sulfonaphthalen-1-yl)diazenyl]naphthalene-1,3-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]+	538.98838	215.2
[M+Na]+	560.97032	221.0
[M-H]-	536.97382	218.1
[M+NH4]+	556.01492	219.2
[M+K]+	576.94426	215.5
[M+H-H2O]+	520.97836	207.7
[M+HCOO]-	582.97930	218.9
[M+CH3COO]-	596.99495	239.1
[M+Na-2H]-	558.95577	230.0
[M]+	537.98055	221.7
[M]-	537.98165	221.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

538.98838

215.2

[M+Na]+

560.97032

221.0

[M-H]-

536.97382

218.1

[M+NH4]+

556.01492

219.2

[M+K]+

576.94426

215.5

[M+H-H2O]+

520.97836

207.7

[M+HCOO]-

582.97930

218.9

[M+CH3COO]-

596.99495

239.1

[M+Na-2H]-

558.95577

230.0

[M]+

537.98055

221.7

[M]-

537.98165

221.7

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

Ponceau 4r

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe