PubChemLite - Sodium 3-chloro-4-(5-hydroxy-3-methyl-4-(3-(phenylaminosulphonyl)phenylazo)-1h-pyrazole-1-yl)benzenesulphonate (C22H18ClN5O6S2)

Structural Information

Molecular Formula

SMILES

CC1=C(C(=O)N(N1)C2=C(C=CC(=C2)S(=O)(=O)O)Cl)N=NC3=CC(=CC=C3)S(=O)(=O)NC4=CC=CC=C4

InChI

InChI=1S/C22H18ClN5O6S2/c1-14-21(22(29)28(26-14)20-13-18(36(32,33)34)10-11-19(20)23)25-24-16-8-5-9-17(12-16)35(30,31)27-15-6-3-2-4-7-15/h2-13,26-27H,1H3,(H,32,33,34)

InChIKey

VFAMNXJTULSJMY-UHFFFAOYSA-N

Compound name

4-chloro-3-[5-methyl-3-oxo-4-[[3-(phenylsulfamoyl)phenyl]diazenyl]-1H-pyrazol-2-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]+	548.04598	225.8
[M+Na]+	570.02792	234.5
[M-H]-	546.03142	237.0
[M+NH4]+	565.07252	230.0
[M+K]+	586.00186	226.8
[M+H-H2O]+	530.03596	217.2
[M+HCOO]-	592.03690	235.3
[M+CH3COO]-	606.05255	245.5
[M+Na-2H]-	568.01337	230.6
[M]+	547.03815	232.4
[M]-	547.03925	232.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

548.04598

225.8

[M+Na]+

570.02792

234.5

[M-H]-

546.03142

237.0

[M+NH4]+

565.07252

230.0

[M+K]+

586.00186

226.8

[M+H-H2O]+

530.03596

217.2

[M+HCOO]-

592.03690

235.3

[M+CH3COO]-

606.05255

245.5

[M+Na-2H]-

568.01337

230.6

[M]+

547.03815

232.4

[M]-

547.03925

232.4

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

Sodium 3-chloro-4-(5-hydroxy-3-methyl-4-(3-(phenylaminosulphonyl)phenylazo)-1h-pyrazole-1-yl)benzenesulphonate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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