PubChemLite - Benzidine orange (C32H24Cl2N8O2)

Structural Information

Molecular Formula

SMILES

CC1=NN(C(=C1N=NC2=C(C=C(C=C2)C3=CC(=C(C=C3)N=NC4=C(N(N=C4C)C5=CC=CC=C5)O)Cl)Cl)O)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/h3-18,43-44H,1-2H3

InChIKey

LVOJOIBIVGEQBP-UHFFFAOYSA-N

Compound name

4-[[2-chloro-4-[3-chloro-4-[(5-hydroxy-3-methyl-1-phenylpyrazol-4-yl)diazenyl]phenyl]phenyl]diazenyl]-5-methyl-2-phenylpyrazol-3-ol

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	251.9
[M+Na]+	645.12917	271.0
[M+NH4]+	640.17377	257.3
[M+K]+	661.10311	263.2
[M-H]-	621.13267	264.4
[M+Na-2H]-	643.11462	265.2
[M]+	622.13940	258.9
[M]-	622.14050	258.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

623.14723

251.9

[M+Na]+

645.12917

271.0

[M+NH4]+

640.17377

257.3

[M+K]+

661.10311

263.2

[M-H]-

621.13267

264.4

[M+Na-2H]-

643.11462

265.2

[M]+

622.13940

258.9

[M]-

622.14050

258.9

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

Benzidine orange

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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