PubChemLite - Benzenesulfonic acid, 2,5-dichloro-4-(4-((3-((ethylphenylamino)sulfonyl)-4-methylphenyl)azo)-4,5-dihydro-3-methyl-5-oxo-1h-pyrazol-1-yl)- (C25H23Cl2N5O6S2)

Structural Information

Molecular Formula

SMILES

CCN(C1=CC=CC=C1)S(=O)(=O)C2=C(C=CC(=C2)N=NC3C(=NN(C3=O)C4=CC(=C(C=C4Cl)S(=O)(=O)O)Cl)C)C

InChI

InChI=1S/C25H23Cl2N5O6S2/c1-4-31(18-8-6-5-7-9-18)39(34,35)22-12-17(11-10-15(22)2)28-29-24-16(3)30-32(25(24)33)21-13-20(27)23(14-19(21)26)40(36,37)38/h5-14,24H,4H2,1-3H3,(H,36,37,38)

InChIKey

WSQCBGZSSIUKQP-UHFFFAOYSA-N

Compound name

2,5-dichloro-4-[4-[[3-[ethyl(phenyl)sulfamoyl]-4-methylphenyl]diazenyl]-3-methyl-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]+	624.05398	242.9
[M+Na]+	646.03592	254.5
[M+NH4]+	641.08052	246.0
[M+K]+	662.00986	247.0
[M-H]-	622.03942	247.8
[M+Na-2H]-	644.02137	250.1
[M]+	623.04615	247.1
[M]-	623.04725	247.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

624.05398

242.9

[M+Na]+

646.03592

254.5

[M+NH4]+

641.08052

246.0

[M+K]+

662.00986

247.0

[M-H]-

622.03942

247.8

[M+Na-2H]-

644.02137

250.1

[M]+

623.04615

247.1

[M]-

623.04725

247.1

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

Benzenesulfonic acid, 2,5-dichloro-4-(4-((3-((ethylphenylamino)sulfonyl)-4-methylphenyl)azo)-4,5-dihydro-3-methyl-5-oxo-1h-pyrazol-1-yl)-

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe