CID 46311267

Ethyl 2-bromo-3-fluorobenzoate

Structural Information

Molecular Formula

C₉H₈BrFO₂

SMILES

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

InChI

InChI=1S/C9H8BrFO2/c1-2-13-9(12)6-4-3-5-7(11)8(6)10/h3-5H,2H2,1H3

InChIKey

JCKZDYSLKOUKTG-UHFFFAOYSA-N

Compound name

ethyl 2-bromo-3-fluorobenzoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 13
Patents: 245.96918 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]+	246.976456	142.6
[M+Na]+	268.958398	155.0
[M-H]-	244.961904	148.1
[M+NH4]+	264.003003	164.0
[M+K]+	284.932338	144.4
[M+H-H2O]+	228.966440	142.1
[M+HCOO]-	290.967381	163.3
[M+CH3COO]-	304.983031	189.7
[M+Na-2H]-	266.943846	148.6
[M]+	245.96863142	162.1
[M]-	245.96972858	162.1

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe