PubChemLite - [(4-{[5-hydroxy-3-phenyl-1-(3-phenylquinoxalin-2-yl)pyrazol-4-yl]diazenyl}phenyl)sulfonyl]pyrimidin-2-ylamine (C33H23N9O3S)

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)NC7=NC=CC=N7

InChI

InChI=1S/C33H23N9O3S/c43-32-30(39-38-24-16-18-25(19-17-24)46(44,45)41-33-34-20-9-21-35-33)28(22-10-3-1-4-11-22)40-42(32)31-29(23-12-5-2-6-13-23)36-26-14-7-8-15-27(26)37-31/h1-21,40H,(H,34,35,41)

InChIKey

YYEDOMHLPMKFDO-UHFFFAOYSA-N

Compound name

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

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]+	626.17168	239.0
[M+Na]+	648.15362	247.5
[M-H]-	624.15712	252.7
[M+NH4]+	643.19822	234.0
[M+K]+	664.12756	236.7
[M+H-H2O]+	608.16166	224.2
[M+HCOO]-	670.16260	253.5
[M+CH3COO]-	684.17825	243.8
[M+Na-2H]-	646.13907	247.3
[M]+	625.16385	241.3
[M]-	625.16495	241.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

626.17168

239.0

[M+Na]+

648.15362

247.5

[M-H]-

624.15712

252.7

[M+NH4]+

643.19822

234.0

[M+K]+

664.12756

236.7

[M+H-H2O]+

608.16166

224.2

[M+HCOO]-

670.16260

253.5

[M+CH3COO]-

684.17825

243.8

[M+Na-2H]-

646.13907

247.3

[M]+

625.16385

241.3

[M]-

625.16495

241.3

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

[(4-{[5-hydroxy-3-phenyl-1-(3-phenylquinoxalin-2-yl)pyrazol-4-yl]diazenyl}phenyl)sulfonyl]pyrimidin-2-ylamine

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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