CID 12188683

Methyl 2-bromo-3-(4-fluorophenyl)propanoate

Structural Information

Molecular Formula

C₁₀H₁₀BrFO₂

SMILES

COC(=O)C(CC1=CC=C(C=C1)F)Br

InChI

InChI=1S/C10H10BrFO2/c1-14-10(13)9(11)6-7-2-4-8(12)5-3-7/h2-5,9H,6H2,1H3

InChIKey

FNDLRZYMJAWLGJ-UHFFFAOYSA-N

Compound name

methyl 2-bromo-3-(4-fluorophenyl)propanoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 9
Patents: 259.98483 Da
Monoisotopic Mass: 3.0
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]+	260.99211	148.7
[M+Na]+	282.97405	159.5
[M-H]-	258.97755	153.7
[M+NH4]+	278.01865	169.1
[M+K]+	298.94799	149.1
[M+H-H2O]+	242.98209	147.8
[M+HCOO]-	304.98303	168.1
[M+CH3COO]-	318.99868	192.2
[M+Na-2H]-	280.95950	153.5
[M]+	259.98428	167.5
[M]-	259.98538	167.5

Literature stripe

literature stripe

Patent stripe

patents stripe