CID 99113

94347-34-9

Structural Information

Molecular Formula

C₉H₁₀BrNO

SMILES

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

InChI

InChI=1S/C9H10BrNO/c1-7(10)9(12)11-8-5-3-2-4-6-8/h2-7H,1H3,(H,11,12)

InChIKey

OPPUMGDCQYPOSM-UHFFFAOYSA-N

Compound name

2-bromo-N-phenylpropanamide

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 146
Patents: 226.99458 Da
Monoisotopic Mass: 2.1
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]+	228.001856	142.2
[M+Na]+	249.983798	151.6
[M-H]-	225.987304	148.2
[M+NH4]+	245.028403	163.3
[M+K]+	265.957738	141.1
[M+H-H2O]+	209.991840	141.7
[M+HCOO]-	271.992781	163.6
[M+CH3COO]-	286.008431	188.5
[M+Na-2H]-	247.969246	149.0
[M]+	226.99403142	159.3
[M]-	226.99512858	159.3

Literature stripe

literature stripe

Patent stripe

patents stripe