PubChemLite - 4-[[2-chloro-4-[3-chloro-4-[(5-methyl-3-oxo-2-phenyl-1h-pyrazol-4-yl)diazenyl]phenyl]phenyl]diazenyl]-5-methyl-2-phenyl-1h-pyrazol-3-one (C32H24Cl2N8O2)

Structural Information

Molecular Formula

SMILES

CC1=C(C(=O)N(N1)C2=CC=CC=C2)N=NC3=C(C=C(C=C3)C4=CC(=C(C=C4)N=NC5=C(NN(C5=O)C6=CC=CC=C6)C)Cl)Cl

InChI

InChI=1S/C32H24Cl2N8O2/c1-19-29(31(43)41(39-19)23-9-5-3-6-10-23)37-35-27-15-13-21(17-25(27)33)22-14-16-28(26(34)18-22)36-38-30-20(2)40-42(32(30)44)24-11-7-4-8-12-24/h3-18,39-40H,1-2H3

InChIKey

YCBLLWSXYKEKTG-UHFFFAOYSA-N

Compound name

4-[[2-chloro-4-[3-chloro-4-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)diazenyl]phenyl]phenyl]diazenyl]-5-methyl-2-phenyl-1H-pyrazol-3-one

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]+	623.14723	251.6
[M+Na]+	645.12917	262.4
[M-H]-	621.13267	268.8
[M+NH4]+	640.17377	252.6
[M+K]+	661.10311	252.4
[M+H-H2O]+	605.13721	235.9
[M+HCOO]-	667.13815	268.9
[M+CH3COO]-	681.15380	258.4
[M+Na-2H]-	643.11462	249.4
[M]+	622.13940	259.8
[M]-	622.14050	259.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

623.14723

251.6

[M+Na]+

645.12917

262.4

[M-H]-

621.13267

268.8

[M+NH4]+

640.17377

252.6

[M+K]+

661.10311

252.4

[M+H-H2O]+

605.13721

235.9

[M+HCOO]-

667.13815

268.9

[M+CH3COO]-

681.15380

258.4

[M+Na-2H]-

643.11462

249.4

[M]+

622.13940

259.8

[M]-

622.14050

259.8

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

4-[[2-chloro-4-[3-chloro-4-[(5-methyl-3-oxo-2-phenyl-1h-pyrazol-4-yl)diazenyl]phenyl]phenyl]diazenyl]-5-methyl-2-phenyl-1h-pyrazol-3-one

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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