PubChemLite - 4,4'-((3,3'-dichloro(1,1'-biphenyl)-4,4'-diyl)bis(azo))bis(2,4-dihydro-5-methyl-2-(p-tolyl)-3h-pyrazol-3-one) (C34H28Cl2N8O2)

Structural Information

Molecular Formula

SMILES

CC1=CC=C(C=C1)N2C(=O)C(C(=N2)C)N=NC3=C(C=C(C=C3)C4=CC(=C(C=C4)N=NC5C(=NN(C5=O)C6=CC=C(C=C6)C)C)Cl)Cl

InChI

InChI=1S/C34H28Cl2N8O2/c1-19-5-11-25(12-6-19)43-33(45)31(21(3)41-43)39-37-29-15-9-23(17-27(29)35)24-10-16-30(28(36)18-24)38-40-32-22(4)42-44(34(32)46)26-13-7-20(2)8-14-26/h5-18,31-32H,1-4H3

InChIKey

UIBAAMBCJDNDSQ-UHFFFAOYSA-N

Compound name

4-[[2-chloro-4-[3-chloro-4-[[3-methyl-1-(4-methylphenyl)-5-oxo-4H-pyrazol-4-yl]diazenyl]phenyl]phenyl]diazenyl]-5-methyl-2-(4-methylphenyl)-4H-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]+	651.17848	266.2
[M+Na]+	673.16042	275.8
[M-H]-	649.16392	284.8
[M+NH4]+	668.20502	267.4
[M+K]+	689.13436	267.2
[M+H-H2O]+	633.16846	249.5
[M+HCOO]-	695.16940	281.5
[M+CH3COO]-	709.18505	272.2
[M+Na-2H]-	671.14587	259.0
[M]+	650.17065	274.9
[M]-	650.17175	274.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

651.17848

266.2

[M+Na]+

673.16042

275.8

[M-H]-

649.16392

284.8

[M+NH4]+

668.20502

267.4

[M+K]+

689.13436

267.2

[M+H-H2O]+

633.16846

249.5

[M+HCOO]-

695.16940

281.5

[M+CH3COO]-

709.18505

272.2

[M+Na-2H]-

671.14587

259.0

[M]+

650.17065

274.9

[M]-

650.17175

274.9

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

4,4'-((3,3'-dichloro(1,1'-biphenyl)-4,4'-diyl)bis(azo))bis(2,4-dihydro-5-methyl-2-(p-tolyl)-3h-pyrazol-3-one)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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