PubChemLite - 3520-72-7 (C32H24Cl2N8O2)

Structural Information

Molecular Formula

SMILES

CC1=NN(C(=O)C1N=NC2=C(C=C(C=C2)C3=CC(=C(C=C3)N=NC4C(=NN(C4=O)C5=CC=CC=C5)C)Cl)Cl)C6=CC=CC=C6

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/h3-18,29-30H,1-2H3

InChIKey

HKYYDLYCGBDWSB-UHFFFAOYSA-N

Compound name

4-[[2-chloro-4-[3-chloro-4-[(3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl)diazenyl]phenyl]phenyl]diazenyl]-5-methyl-2-phenyl-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]+	623.14723	255.1
[M+Na]+	645.12917	264.0
[M-H]-	621.13267	273.3
[M+NH4]+	640.17377	256.8
[M+K]+	661.10311	255.5
[M+H-H2O]+	605.13721	238.2
[M+HCOO]-	667.13815	271.2
[M+CH3COO]-	681.15380	261.5
[M+Na-2H]-	643.11462	250.3
[M]+	622.13940	262.4
[M]-	622.14050	262.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

623.14723

255.1

[M+Na]+

645.12917

264.0

[M-H]-

621.13267

273.3

[M+NH4]+

640.17377

256.8

[M+K]+

661.10311

255.5

[M+H-H2O]+

605.13721

238.2

[M+HCOO]-

667.13815

271.2

[M+CH3COO]-

681.15380

261.5

[M+Na-2H]-

643.11462

250.3

[M]+

622.13940

262.4

[M]-

622.14050

262.4

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

3520-72-7

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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