PubChemLite - Tartrazine acid (C16H12N4O9S2)

Structural Information

Molecular Formula

SMILES

C1=CC(=CC=C1N=NC2C(=NN(C2=O)C3=CC=C(C=C3)S(=O)(=O)O)C(=O)O)S(=O)(=O)O

InChI

InChI=1S/C16H12N4O9S2/c21-15-13(18-17-9-1-5-11(6-2-9)30(24,25)26)14(16(22)23)19-20(15)10-3-7-12(8-4-10)31(27,28)29/h1-8,13H,(H,22,23)(H,24,25,26)(H,27,28,29)

InChIKey

RFKITWRHKUYMRJ-UHFFFAOYSA-N

Compound name

5-oxo-1-(4-sulfophenyl)-4-[(4-sulfophenyl)diazenyl]-4H-pyrazole-3-carboxylic 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]+	469.01186	201.7
[M+Na]+	490.99380	208.3
[M-H]-	466.99730	208.0
[M+NH4]+	486.03840	207.1
[M+K]+	506.96774	204.2
[M+H-H2O]+	451.00184	194.2
[M+HCOO]-	513.00278	212.0
[M+CH3COO]-	527.01843	227.8
[M+Na-2H]-	488.97925	206.1
[M]+	468.00403	206.6
[M]-	468.00513	206.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

469.01186

201.7

[M+Na]+

490.99380

208.3

[M-H]-

466.99730

208.0

[M+NH4]+

486.03840

207.1

[M+K]+

506.96774

204.2

[M+H-H2O]+

451.00184

194.2

[M+HCOO]-

513.00278

212.0

[M+CH3COO]-

527.01843

227.8

[M+Na-2H]-

488.97925

206.1

[M]+

468.00403

206.6

[M]-

468.00513

206.6

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

Tartrazine acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe