CID 3439608

477319-98-5

Structural Information

Molecular Formula

C₁₇H₁₈BrNO₂

SMILES

CCOC1=CC=C(C=C1)NCCC(=O)C2=CC=C(C=C2)Br

InChI

InChI=1S/C17H18BrNO2/c1-2-21-16-9-7-15(8-10-16)19-12-11-17(20)13-3-5-14(18)6-4-13/h3-10,19H,2,11-12H2,1H3

InChIKey

PBPXIMBNPFLXEM-UHFFFAOYSA-N

Compound name

1-(4-bromophenyl)-3-(4-ethoxyanilino)propan-1-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 347.0521 Da
Monoisotopic Mass: 4.8
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]+	348.059376	173.6
[M+Na]+	370.041318	182.3
[M-H]-	346.044824	182.1
[M+NH4]+	365.085923	190.0
[M+K]+	386.015258	170.2
[M+H-H2O]+	330.049360	171.2
[M+HCOO]-	392.050301	194.8
[M+CH3COO]-	406.065951	210.7
[M+Na-2H]-	368.026766	178.4
[M]+	347.05155142	193.6
[M]-	347.05264858	193.6

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.