CID 90204

23600-76-2

Structural Information

Molecular Formula

SMILES

CCC(=O)OC1=CC=CC=C1Br

InChI

InChI=1S/C9H9BrO2/c1-2-9(11)12-8-6-4-3-5-7(8)10/h3-6H,2H2,1H3

InChIKey

CQOJLROYGSGCQQ-UHFFFAOYSA-N

Compound name

(2-bromophenyl) propanoate

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 68
Patents: 227.97859 Da
Monoisotopic Mass: 2.7
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