CID 46311212

Methyl 3-bromo-5-fluoroisonicotinate

Structural Information

Molecular Formula

C₇H₅BrFNO₂

SMILES

COC(=O)C1=C(C=NC=C1F)Br

InChI

InChI=1S/C7H5BrFNO2/c1-12-7(11)6-4(8)2-10-3-5(6)9/h2-3H,1H3

InChIKey

DMXHIWQLBFVMDH-UHFFFAOYSA-N

Compound name

methyl 3-bromo-5-fluoropyridine-4-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 78
Patents: 232.94878 Da
Monoisotopic Mass: 1.5
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]+	233.95606	140.4
[M+Na]+	255.93800	143.5
[M+NH4]+	250.98260	144.1
[M+K]+	271.91194	144.2
[M-H]-	231.94150	138.8
[M+Na-2H]-	253.92345	143.2
[M]+	232.94823	139.0
[M]-	232.94933	139.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe