PubChemLite - 1,2-bis(4-chlorophenyl)-n-[(2,4-dichlorophenyl)methyl]-3-hydroxy-5-oxo-pyrazole-4-carboxamide (C23H15Cl4N3O3)

Structural Information

Molecular Formula

SMILES

C1=CC(=CC=C1N2C(=C(C(=O)N2C3=CC=C(C=C3)Cl)C(=O)NCC4=C(C=C(C=C4)Cl)Cl)O)Cl

InChI

InChI=1S/C23H15Cl4N3O3/c24-14-3-7-17(8-4-14)29-22(32)20(23(33)30(29)18-9-5-15(25)6-10-18)21(31)28-12-13-1-2-16(26)11-19(13)27/h1-11,32H,12H2,(H,28,31)

InChIKey

KHRJLYYKMSZXBH-UHFFFAOYSA-N

Compound name

1,2-bis(4-chlorophenyl)-N-[(2,4-dichlorophenyl)methyl]-3-hydroxy-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]+	521.99404	214.0
[M+Na]+	543.97598	224.5
[M-H]-	519.97948	220.2
[M+NH4]+	539.02058	220.0
[M+K]+	559.94992	216.5
[M+H-H2O]+	503.98402	204.5
[M+HCOO]-	565.98496	214.4
[M+CH3COO]-	580.00061	220.7
[M+Na-2H]-	541.96143	209.2
[M]+	520.98621	219.3
[M]-	520.98731	219.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

521.99404

214.0

[M+Na]+

543.97598

224.5

[M-H]-

519.97948

220.2

[M+NH4]+

539.02058

220.0

[M+K]+

559.94992

216.5

[M+H-H2O]+

503.98402

204.5

[M+HCOO]-

565.98496

214.4

[M+CH3COO]-

580.00061

220.7

[M+Na-2H]-

541.96143

209.2

[M]+

520.98621

219.3

[M]-

520.98731

219.3

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)-n-[(2,4-dichlorophenyl)methyl]-3-hydroxy-5-oxo-pyrazole-4-carboxamide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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