PubChemLite - Chembl215061 (C23H14Cl2F3N3O3)

Structural Information

Molecular Formula

SMILES

C1=CC(=CC(=C1)Cl)N2C(=C(C(=O)N2C3=CC(=CC=C3)Cl)C(=O)NC4=CC=C(C=C4)C(F)(F)F)O

InChI

InChI=1S/C23H14Cl2F3N3O3/c24-14-3-1-5-17(11-14)30-21(33)19(22(34)31(30)18-6-2-4-15(25)12-18)20(32)29-16-9-7-13(8-10-16)23(26,27)28/h1-12,33H,(H,29,32)

InChIKey

RKBKRQYNJVYJHI-UHFFFAOYSA-N

Compound name

1,2-bis(3-chlorophenyl)-3-hydroxy-5-oxo-N-[4-(trifluoromethyl)phenyl]pyrazole-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]+	508.04372	212.2
[M+Na]+	530.02566	223.5
[M-H]-	506.02916	218.2
[M+NH4]+	525.07026	218.4
[M+K]+	545.99960	214.1
[M+H-H2O]+	490.03370	199.8
[M+HCOO]-	552.03464	219.0
[M+CH3COO]-	566.05029	236.8
[M+Na-2H]-	528.01111	209.8
[M]+	507.03589	214.1
[M]-	507.03699	214.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

508.04372

212.2

[M+Na]+

530.02566

223.5

[M-H]-

506.02916

218.2

[M+NH4]+

525.07026

218.4

[M+K]+

545.99960

214.1

[M+H-H2O]+

490.03370

199.8

[M+HCOO]-

552.03464

219.0

[M+CH3COO]-

566.05029

236.8

[M+Na-2H]-

528.01111

209.8

[M]+

507.03589

214.1

[M]-

507.03699

214.1

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

Chembl215061

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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