CID 2529387

N-[3-(4-butylphenyl)-1-phenyl-1h-pyrazol-5-yl]-2-chloroacetamide

Structural Information

Molecular Formula

C₂₁H₂₂ClN₃O

SMILES

CCCCC1=CC=C(C=C1)C2=NN(C(=C2)NC(=O)CCl)C3=CC=CC=C3

InChI

InChI=1S/C21H22ClN3O/c1-2-3-7-16-10-12-17(13-11-16)19-14-20(23-21(26)15-22)25(24-19)18-8-5-4-6-9-18/h4-6,8-14H,2-3,7,15H2,1H3,(H,23,26)

InChIKey

VEZWLYCLSCMUJV-UHFFFAOYSA-N

Compound name

N-[3-(4-butylphenyl)-1-phenylpyrazol-5-yl]-2-chloroacetamide

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 367.14514 Da
Monoisotopic Mass: 5.6
XlogP (predicted)

Profile

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]+	368.152416	189.6
[M+Na]+	390.134358	196.8
[M-H]-	366.137864	196.4
[M+NH4]+	385.178963	201.3
[M+K]+	406.108298	189.2
[M+H-H2O]+	350.142400	179.1
[M+HCOO]-	412.143341	206.7
[M+CH3COO]-	426.158991	217.2
[M+Na-2H]-	388.119806	190.1
[M]+	367.14459142	192.9
[M]-	367.14568858	192.9

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.