PubChemLite - 1,2-bis(4-chlorophenyl)-3-hydroxy-n-[1-(1-naphthyl)ethyl]-5-oxo-pyrazole-4-carboxamide (C28H21Cl2N3O3)

Structural Information

Molecular Formula

SMILES

CC(C1=CC=CC2=CC=CC=C21)NC(=O)C3=C(N(N(C3=O)C4=CC=C(C=C4)Cl)C5=CC=C(C=C5)Cl)O

InChI

InChI=1S/C28H21Cl2N3O3/c1-17(23-8-4-6-18-5-2-3-7-24(18)23)31-26(34)25-27(35)32(21-13-9-19(29)10-14-21)33(28(25)36)22-15-11-20(30)12-16-22/h2-17,35H,1H3,(H,31,34)

InChIKey

XQFYKSLGMIPRML-UHFFFAOYSA-N

Compound name

1,2-bis(4-chlorophenyl)-3-hydroxy-N-(1-naphthalen-1-ylethyl)-5-oxopyrazole-4-carboxamide

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]+	518.10328	221.4
[M+Na]+	540.08522	231.4
[M-H]-	516.08872	231.5
[M+NH4]+	535.12982	227.7
[M+K]+	556.05916	222.6
[M+H-H2O]+	500.09326	210.3
[M+HCOO]-	562.09420	231.0
[M+CH3COO]-	576.10985	229.1
[M+Na-2H]-	538.07067	219.7
[M]+	517.09545	227.9
[M]-	517.09655	227.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

518.10328

221.4

[M+Na]+

540.08522

231.4

[M-H]-

516.08872

231.5

[M+NH4]+

535.12982

227.7

[M+K]+

556.05916

222.6

[M+H-H2O]+

500.09326

210.3

[M+HCOO]-

562.09420

231.0

[M+CH3COO]-

576.10985

229.1

[M+Na-2H]-

538.07067

219.7

[M]+

517.09545

227.9

[M]-

517.09655

227.9

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

1,2-bis(4-chlorophenyl)-3-hydroxy-n-[1-(1-naphthyl)ethyl]-5-oxo-pyrazole-4-carboxamide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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