PubChemLite - Sodium 2,5-dichloro-4-(4-((2-((ethylphenylamino)sulphonyl)phenyl)azo)-4,5-dihydro-3-methyl-5-oxo-1h-pyrazol-1-yl)benzenesulphonate (C24H21Cl2N5O6S2)

Structural Information

Molecular Formula

SMILES

CC1=NN(C(=O)C1N=NC2=CC(=CC=C2)S(=O)(=O)NCCC3=CC=CC=C3)C4=CC(=C(C=C4Cl)S(=O)(=O)O)Cl

InChI

InChI=1S/C24H21Cl2N5O6S2/c1-15-23(24(32)31(30-15)21-13-20(26)22(14-19(21)25)39(35,36)37)29-28-17-8-5-9-18(12-17)38(33,34)27-11-10-16-6-3-2-4-7-16/h2-9,12-14,23,27H,10-11H2,1H3,(H,35,36,37)

InChIKey

CLYJCNKAUUSNMP-UHFFFAOYSA-N

Compound name

2,5-dichloro-4-[3-methyl-5-oxo-4-[[3-(2-phenylethylsulfamoyl)phenyl]diazenyl]-4H-pyrazol-1-yl]benzenesulfonic 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]+	610.03828	239.7
[M+Na]+	632.02022	247.6
[M-H]-	608.02372	251.3
[M+NH4]+	627.06482	242.9
[M+K]+	647.99416	240.6
[M+H-H2O]+	592.02826	231.2
[M+HCOO]-	654.02920	243.7
[M+CH3COO]-	668.04485	257.6
[M+Na-2H]-	630.00567	242.0
[M]+	609.03045	249.0
[M]-	609.03155	249.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

610.03828

239.7

[M+Na]+

632.02022

247.6

[M-H]-

608.02372

251.3

[M+NH4]+

627.06482

242.9

[M+K]+

647.99416

240.6

[M+H-H2O]+

592.02826

231.2

[M+HCOO]-

654.02920

243.7

[M+CH3COO]-

668.04485

257.6

[M+Na-2H]-

630.00567

242.0

[M]+

609.03045

249.0

[M]-

609.03155

249.0

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

Sodium 2,5-dichloro-4-(4-((2-((ethylphenylamino)sulphonyl)phenyl)azo)-4,5-dihydro-3-methyl-5-oxo-1h-pyrazol-1-yl)benzenesulphonate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe