PubChemLite - 6359-99-5 (C23H19Cl2N5O6S2)

Structural Information

Molecular Formula

SMILES

CC1=C(C=C(C=C1)N=NC2C(=NN(C2=O)C3=CC(=C(C=C3Cl)S(=O)(=O)O)Cl)C)S(=O)(=O)NC4=CC=CC=C4

InChI

InChI=1S/C23H19Cl2N5O6S2/c1-13-8-9-16(10-20(13)37(32,33)29-15-6-4-3-5-7-15)26-27-22-14(2)28-30(23(22)31)19-11-18(25)21(12-17(19)24)38(34,35)36/h3-12,22,29H,1-2H3,(H,34,35,36)

InChIKey

QWPUVKFRCUDYSR-UHFFFAOYSA-N

Compound name

2,5-dichloro-4-[3-methyl-4-[[4-methyl-3-(phenylsulfamoyl)phenyl]diazenyl]-5-oxo-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]+	596.02268	237.0
[M+Na]+	618.00462	246.0
[M-H]-	594.00812	249.1
[M+NH4]+	613.04922	241.0
[M+K]+	633.97856	239.2
[M+H-H2O]+	578.01266	228.9
[M+HCOO]-	640.01360	241.2
[M+CH3COO]-	654.02925	256.2
[M+Na-2H]-	615.99007	238.9
[M]+	595.01485	246.4
[M]-	595.01595	246.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

596.02268

237.0

[M+Na]+

618.00462

246.0

[M-H]-

594.00812

249.1

[M+NH4]+

613.04922

241.0

[M+K]+

633.97856

239.2

[M+H-H2O]+

578.01266

228.9

[M+HCOO]-

640.01360

241.2

[M+CH3COO]-

654.02925

256.2

[M+Na-2H]-

615.99007

238.9

[M]+

595.01485

246.4

[M]-

595.01595

246.4

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

6359-99-5

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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