PubChemLite - Benzenesulfonic acid, 4-(4,5-dihydro-3-methyl-4-((4-methyl-3-(((4-methylphenyl)amino)sulfonyl)phenyl)azo)-5-oxo-1h-pyrazol-1-yl)- (C24H23N5O6S2)

Structural Information

Molecular Formula

SMILES

CC1=CC=C(C=C1)NS(=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/C24H23N5O6S2/c1-15-4-7-18(8-5-15)28-36(31,32)22-14-19(9-6-16(22)2)25-26-23-17(3)27-29(24(23)30)20-10-12-21(13-11-20)37(33,34)35/h4-14,23,28H,1-3H3,(H,33,34,35)

InChIKey

BQDUPLJLYXLYCF-UHFFFAOYSA-N

Compound name

4-[3-methyl-4-[[4-methyl-3-[(4-methylphenyl)sulfamoyl]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]+	542.11623	228.5
[M+Na]+	564.09817	236.0
[M-H]-	540.10167	240.2
[M+NH4]+	559.14277	232.6
[M+K]+	580.07211	229.6
[M+H-H2O]+	524.10621	218.7
[M+HCOO]-	586.10715	241.6
[M+CH3COO]-	600.12280	251.5
[M+Na-2H]-	562.08362	231.6
[M]+	541.10840	234.2
[M]-	541.10950	234.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

542.11623

228.5

[M+Na]+

564.09817

236.0

[M-H]-

540.10167

240.2

[M+NH4]+

559.14277

232.6

[M+K]+

580.07211

229.6

[M+H-H2O]+

524.10621

218.7

[M+HCOO]-

586.10715

241.6

[M+CH3COO]-

600.12280

251.5

[M+Na-2H]-

562.08362

231.6

[M]+

541.10840

234.2

[M]-

541.10950

234.2

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

Benzenesulfonic acid, 4-(4,5-dihydro-3-methyl-4-((4-methyl-3-(((4-methylphenyl)amino)sulfonyl)phenyl)azo)-5-oxo-1h-pyrazol-1-yl)-

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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