CID 71757032

Ethyl 2-(4-bromo-3-fluorophenyl)acetate

Structural Information

Molecular Formula

C₁₀H₁₀BrFO₂

SMILES

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

InChI

InChI=1S/C10H10BrFO2/c1-2-14-10(13)6-7-3-4-8(11)9(12)5-7/h3-5H,2,6H2,1H3

InChIKey

YZJBHWNZBXGCQK-UHFFFAOYSA-N

Compound name

ethyl 2-(4-bromo-3-fluorophenyl)acetate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 88
Patents: 259.98483 Da
Monoisotopic Mass: 2.9
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	147.4
[M+Na]+	282.97405	159.3
[M-H]-	258.97755	152.7
[M+NH4]+	278.01865	168.2
[M+K]+	298.94799	148.5
[M+H-H2O]+	242.98209	146.6
[M+HCOO]-	304.98303	167.7
[M+CH3COO]-	318.99868	192.5
[M+Na-2H]-	280.95950	152.8
[M]+	259.98428	167.1
[M]-	259.98538	167.1

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe