CID 49757947

Methyl 2-(bromomethyl)isonicotinate

Structural Information

Molecular Formula

C₈H₈BrNO₂

SMILES

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

InChI

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

InChIKey

ALWLEXLYSKDDCE-UHFFFAOYSA-N

Compound name

methyl 2-(bromomethyl)pyridine-4-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 55
Patents: 228.97385 Da
Monoisotopic Mass: 1.3
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

No literature data available for this compound.

Patent stripe

patents stripe