CID 4158798

1-(3,4-dichlorophenyl)-3-(4-phenoxyanilino)-1-propanone

Structural Information

Molecular Formula

C₂₁H₁₇Cl₂NO₂

SMILES

C1=CC=C(C=C1)OC2=CC=C(C=C2)NCCC(=O)C3=CC(=C(C=C3)Cl)Cl

InChI

InChI=1S/C21H17Cl2NO2/c22-19-11-6-15(14-20(19)23)21(25)12-13-24-16-7-9-18(10-8-16)26-17-4-2-1-3-5-17/h1-11,14,24H,12-13H2

InChIKey

BMUZEHITTRVDTE-UHFFFAOYSA-N

Compound name

1-(3,4-dichlorophenyl)-3-(4-phenoxyanilino)propan-1-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 385.06363 Da
Monoisotopic Mass: 6.6
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]+	386.070906	188.3
[M+Na]+	408.052848	196.1
[M-H]-	384.056354	196.9
[M+NH4]+	403.097453	200.6
[M+K]+	424.026788	188.4
[M+H-H2O]+	368.060890	179.9
[M+HCOO]-	430.061831	202.5
[M+CH3COO]-	444.077481	218.9
[M+Na-2H]-	406.038296	190.8
[M]+	385.06308142	193.1
[M]-	385.06417858	193.1

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.