PubChemLite - Benzenesulfonic acid, 4-(4-((3-((ethylphenylamino)sulfonyl)-4-methylphenyl)azo)-4,5-dihydro-3-methyl-5-oxo-1h-pyrazol-1-yl)- (C25H25N5O6S2)

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=C4)S(=O)(=O)O)C)C

InChI

InChI=1S/C25H25N5O6S2/c1-4-29(20-8-6-5-7-9-20)37(32,33)23-16-19(11-10-17(23)2)26-27-24-18(3)28-30(25(24)31)21-12-14-22(15-13-21)38(34,35)36/h5-16,24H,4H2,1-3H3,(H,34,35,36)

InChIKey

BGPWYLNVCADBHC-UHFFFAOYSA-N

Compound name

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]+	556.13191	231.6
[M+Na]+	578.11385	238.0
[M-H]-	554.11735	244.2
[M+NH4]+	573.15845	235.5
[M+K]+	594.08779	232.9
[M+H-H2O]+	538.12189	221.4
[M+HCOO]-	600.12283	244.9
[M+CH3COO]-	614.13848	255.6
[M+Na-2H]-	576.09930	234.6
[M]+	555.12408	238.4
[M]-	555.12518	238.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

556.13191

231.6

[M+Na]+

578.11385

238.0

[M-H]-

554.11735

244.2

[M+NH4]+

573.15845

235.5

[M+K]+

594.08779

232.9

[M+H-H2O]+

538.12189

221.4

[M+HCOO]-

600.12283

244.9

[M+CH3COO]-

614.13848

255.6

[M+Na-2H]-

576.09930

234.6

[M]+

555.12408

238.4

[M]-

555.12518

238.4

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

Benzenesulfonic acid, 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

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