CID 699336

Methyl 5-bromonicotinate

Structural Information

Molecular Formula

C₇H₆BrNO₂

SMILES

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

InChI

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

InChIKey

AAJZXPWBILCHAW-UHFFFAOYSA-N

Compound name

methyl 5-bromopyridine-3-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 4
References: 1128
Patents: 214.95819 Da
Monoisotopic Mass: 1.4
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	134.2
[M+Na]+	237.94741	137.9
[M+NH4]+	232.99201	138.7
[M+K]+	253.92135	138.6
[M-H]-	213.95091	133.9
[M+Na-2H]-	235.93286	138.1
[M]+	214.95764	133.4
[M]-	214.95874	133.4

Literature stripe

literature stripe

Patent stripe

patents stripe