CID 21113016

Ethyl 5-bromo-2-fluorobenzoate

Structural Information

Molecular Formula

C₉H₈BrFO₂

SMILES

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

InChI

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

InChIKey

WYTDYNDPAJSCTK-UHFFFAOYSA-N

Compound name

ethyl 5-bromo-2-fluorobenzoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 21
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]+	246.97646	142.6
[M+Na]+	268.95840	155.0
[M-H]-	244.96190	148.1
[M+NH4]+	264.00300	164.0
[M+K]+	284.93234	144.4
[M+H-H2O]+	228.96644	142.1
[M+HCOO]-	290.96738	163.3
[M+CH3COO]-	304.98303	189.7
[M+Na-2H]-	266.94385	148.6
[M]+	245.96863	162.1
[M]-	245.96973	162.1

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe