PubChemLite - 4-[(e)-[5-hydroxy-3-phenyl-1-(3-phenylquinoxalin-2-yl)pyrazol-4-yl]azo]benzenesulfonamide (C29H21N7O3S)

Structural Information

Molecular Formula

SMILES

C1=CC=C(C=C1)C2=C(C(=O)N(N2)C3=NC4=CC=CC=C4N=C3C5=CC=CC=C5)N=NC6=CC=C(C=C6)S(=O)(=O)N

InChI

InChI=1S/C29H21N7O3S/c30-40(38,39)22-17-15-21(16-18-22)33-34-27-25(19-9-3-1-4-10-19)35-36(29(27)37)28-26(20-11-5-2-6-12-20)31-23-13-7-8-14-24(23)32-28/h1-18,35H,(H2,30,38,39)

InChIKey

GAANWJYINJSSGF-UHFFFAOYSA-N

Compound name

4-[[3-oxo-5-phenyl-2-(3-phenylquinoxalin-2-yl)-1H-pyrazol-4-yl]diazenyl]benzenesulfonamide

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]+	548.14992	228.5
[M+Na]+	570.13186	238.2
[M-H]-	546.13536	242.0
[M+NH4]+	565.17646	229.7
[M+K]+	586.10580	228.7
[M+H-H2O]+	530.13990	215.5
[M+HCOO]-	592.14084	245.9
[M+CH3COO]-	606.15649	235.5
[M+Na-2H]-	568.11731	234.6
[M]+	547.14209	231.3
[M]-	547.14319	231.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

548.14992

228.5

[M+Na]+

570.13186

238.2

[M-H]-

546.13536

242.0

[M+NH4]+

565.17646

229.7

[M+K]+

586.10580

228.7

[M+H-H2O]+

530.13990

215.5

[M+HCOO]-

592.14084

245.9

[M+CH3COO]-

606.15649

235.5

[M+Na-2H]-

568.11731

234.6

[M]+

547.14209

231.3

[M]-

547.14319

231.3

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

4-[(e)-[5-hydroxy-3-phenyl-1-(3-phenylquinoxalin-2-yl)pyrazol-4-yl]azo]benzenesulfonamide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe