PubChemLite - Chembl3953115 (C24H19Cl2N3O2)

Structural Information

Molecular Formula

SMILES

CC1=C(C(=O)N(N1)C2=CC=C(C=C2)Cl)/C(=N/OCC3=CC=CC=C3)/C4=CC=C(C=C4)Cl

InChI

InChI=1S/C24H19Cl2N3O2/c1-16-22(24(30)29(27-16)21-13-11-20(26)12-14-21)23(18-7-9-19(25)10-8-18)28-31-15-17-5-3-2-4-6-17/h2-14,27H,15H2,1H3/b28-23+

InChIKey

AZSWPRGMOCRFKH-WEMUOSSPSA-N

Compound name

2-(4-chlorophenyl)-4-[(E)-C-(4-chlorophenyl)-N-phenylmethoxycarbonimidoyl]-5-methyl-1H-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]+	452.09270	207.1
[M+Na]+	474.07464	216.3
[M-H]-	450.07814	216.7
[M+NH4]+	469.11924	215.6
[M+K]+	490.04858	207.2
[M+H-H2O]+	434.08268	195.7
[M+HCOO]-	496.08362	219.3
[M+CH3COO]-	510.09927	215.8
[M+Na-2H]-	472.06009	206.0
[M]+	451.08487	211.9
[M]-	451.08597	211.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

452.09270

207.1

[M+Na]+

474.07464

216.3

[M-H]-

450.07814

216.7

[M+NH4]+

469.11924

215.6

[M+K]+

490.04858

207.2

[M+H-H2O]+

434.08268

195.7

[M+HCOO]-

496.08362

219.3

[M+CH3COO]-

510.09927

215.8

[M+Na-2H]-

472.06009

206.0

[M]+

451.08487

211.9

[M]-

451.08597

211.9

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

Chembl3953115

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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