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	249.9
[M+Na]+	645.12917	269.0
[M+NH4]+	640.17377	254.8
[M+K]+	661.10311	261.1
[M-H]-	621.13267	262.0
[M+Na-2H]-	643.11462	263.1
[M]+	622.13940	256.7
[M]-	622.14050	256.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

623.14723

249.9

[M+Na]+

645.12917

269.0

[M+NH4]+

640.17377

254.8

[M+K]+

661.10311

261.1

[M-H]-

621.13267

262.0

[M+Na-2H]-

643.11462

263.1

[M]+

622.13940

256.7

[M]-

622.14050

256.7

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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