CID 138875

Methyl 2-bromo-5-fluorobenzoate

Structural Information

Molecular Formula

C₈H₆BrFO₂

SMILES

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

InChI

InChI=1S/C8H6BrFO2/c1-12-8(11)6-4-5(10)2-3-7(6)9/h2-4H,1H3

InChIKey

FCMQMRAFVRTHCR-UHFFFAOYSA-N

Compound name

methyl 2-bromo-5-fluorobenzoate

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 605
Patents: 231.95352 Da
Monoisotopic Mass: 3.6
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]+	232.960796	137.9
[M+Na]+	254.942738	150.6
[M-H]-	230.946244	143.5
[M+NH4]+	249.987343	159.7
[M+K]+	270.916678	140.3
[M+H-H2O]+	214.950780	137.5
[M+HCOO]-	276.951721	158.8
[M+CH3COO]-	290.967371	186.9
[M+Na-2H]-	252.928186	144.4
[M]+	231.95297142	157.0
[M]-	231.95406858	157.0

Literature stripe

literature stripe

Patent stripe

patents stripe