CID 877415

1-(4-bromophenyl)-3-(4-ethylanilino)-1-propanone

Structural Information

Molecular Formula

C₁₇H₁₈BrNO

SMILES

CCC1=CC=C(C=C1)NCCC(=O)C2=CC=C(C=C2)Br

InChI

InChI=1S/C17H18BrNO/c1-2-13-3-9-16(10-4-13)19-12-11-17(20)14-5-7-15(18)8-6-14/h3-10,19H,2,11-12H2,1H3

InChIKey

BPDBFCSMKSAANN-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 5
References: 0
Patents: 331.0572 Da
Monoisotopic Mass: 5.3
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]+	332.064476	170.9
[M+Na]+	354.046418	179.8
[M-H]-	330.049924	179.4
[M+NH4]+	349.091023	188.0
[M+K]+	370.020358	167.1
[M+H-H2O]+	314.054460	168.8
[M+HCOO]-	376.055401	191.9
[M+CH3COO]-	390.071051	208.8
[M+Na-2H]-	352.031866	175.6
[M]+	331.05665142	189.6
[M]-	331.05774858	189.6

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.