CID 169262652

Schembl26613698

Structural Information

Molecular Formula

C₈H₇BrFNO₂

SMILES

COC(=O)C1=NC=CC(=C1F)CBr

InChI

InChI=1S/C8H7BrFNO2/c1-13-8(12)7-6(10)5(4-9)2-3-11-7/h2-3H,4H2,1H3

InChIKey

DVQAYFYSDXCPRG-UHFFFAOYSA-N

Compound name

methyl 4-(bromomethyl)-3-fluoropyridine-2-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 246.96442 Da
Monoisotopic Mass: 1.7
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]+	247.97170	144.9
[M+Na]+	269.95364	147.9
[M+NH4]+	264.99824	148.4
[M+K]+	285.92758	148.3
[M-H]-	245.95714	143.3
[M+Na-2H]-	267.93909	147.4
[M]+	246.96387	143.5
[M]-	246.96497	143.5

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe