CID 19699469

55876-84-1

Structural Information

Molecular Formula

C₈H₈BrNO₂

SMILES

COC(=O)C1=NC=C(C=C1)CBr

InChI

InChI=1S/C8H8BrNO2/c1-12-8(11)7-3-2-6(4-9)5-10-7/h2-3,5H,4H2,1H3

InChIKey

SIMKVUKTEMRUSF-UHFFFAOYSA-N

Compound name

methyl 5-(bromomethyl)pyridine-2-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 110
Patents: 228.97385 Da
Monoisotopic Mass: 1.6
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]+	229.98113	138.7
[M+Na]+	251.96307	142.3
[M+NH4]+	247.00767	143.0
[M+K]+	267.93701	142.7
[M-H]-	227.96657	138.4
[M+Na-2H]-	249.94852	142.4
[M]+	228.97330	137.9
[M]-	228.97440	137.9

Literature stripe

literature stripe

Patent stripe

patents stripe