CID 3847768

2-bromo-isonicotinic acid methyl ester

Structural Information

Molecular Formula

C₇H₆BrNO₂

SMILES

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

InChI

InChI=1S/C7H6BrNO2/c1-11-7(10)5-2-3-9-6(8)4-5/h2-4H,1H3

InChIKey

MULLTHQTADMZDM-UHFFFAOYSA-N

Compound name

methyl 2-bromopyridine-4-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 798
Patents: 214.95819 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]+	215.96547	133.0
[M+Na]+	237.94741	145.3
[M-H]-	213.95091	138.4
[M+NH4]+	232.99201	154.1
[M+K]+	253.92135	135.6
[M+H-H2O]+	197.95545	132.9
[M+HCOO]-	259.95639	154.2
[M+CH3COO]-	273.97204	182.9
[M+Na-2H]-	235.93286	141.5
[M]+	214.95764	153.1
[M]-	214.95874	153.1

Literature stripe

literature stripe

Patent stripe

patents stripe