CID 8063364

Methyl 2-(2-bromophenyl)acetate

Structural Information

Molecular Formula

SMILES

COC(=O)CC1=CC=CC=C1Br

InChI

InChI=1S/C9H9BrO2/c1-12-9(11)6-7-4-2-3-5-8(7)10/h2-5H,6H2,1H3

InChIKey

AMVCFIFDMKEIRE-UHFFFAOYSA-N

Compound name

methyl 2-(2-bromophenyl)acetate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 691
Patents: 227.97859 Da
Monoisotopic Mass: 2.4
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]+	228.985866	139.5
[M+Na]+	250.967808	151.0
[M-H]-	226.971314	146.1
[M+NH4]+	246.012413	161.4
[M+K]+	266.941748	141.0
[M+H-H2O]+	210.975850	139.8
[M+HCOO]-	272.976791	161.2
[M+CH3COO]-	286.992441	186.1
[M+Na-2H]-	248.953256	146.8
[M]+	227.97804142	159.8
[M]-	227.97913858	159.8

Literature stripe

literature stripe

Patent stripe

patents stripe