CID 806279

3'-bromopropionanilide

Structural Information

Molecular Formula

C₉H₁₀BrNO

SMILES

CCC(=O)NC1=CC(=CC=C1)Br

InChI

InChI=1S/C9H10BrNO/c1-2-9(12)11-8-5-3-4-7(10)6-8/h3-6H,2H2,1H3,(H,11,12)

InChIKey

KXAFJAVWDBLEAM-UHFFFAOYSA-N

Compound name

N-(3-bromophenyl)propanamide

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 8
References: 19
Patents: 226.99458 Da
Monoisotopic Mass: 2.8
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]+	228.00186	140.9
[M+Na]+	249.98380	151.5
[M-H]-	225.98730	147.2
[M+NH4]+	245.02840	162.4
[M+K]+	265.95774	140.5
[M+H-H2O]+	209.99184	140.5
[M+HCOO]-	271.99278	163.2
[M+CH3COO]-	286.00843	188.7
[M+Na-2H]-	247.96925	148.3
[M]+	226.99403	158.9
[M]-	226.99513	158.9

Literature stripe

literature stripe

Patent stripe

patents stripe