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	243.7
[M+Na]+	646.03592	251.9
[M-H]-	622.03942	256.9
[M+NH4]+	641.08052	247.2
[M+K]+	662.00986	246.2
[M+H-H2O]+	606.04396	235.2
[M+HCOO]-	668.04490	247.8
[M+CH3COO]-	682.06055	264.2
[M+Na-2H]-	644.02137	244.6
[M]+	623.04615	255.0
[M]-	623.04725	255.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

624.05398

243.7

[M+Na]+

646.03592

251.9

[M-H]-

622.03942

256.9

[M+NH4]+

641.08052

247.2

[M+K]+

662.00986

246.2

[M+H-H2O]+

606.04396

235.2

[M+HCOO]-

668.04490

247.8

[M+CH3COO]-

682.06055

264.2

[M+Na-2H]-

644.02137

244.6

[M]+

623.04615

255.0

[M]-

623.04725

255.0

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