CID 12349191

52718-95-3

Structural Information

Molecular Formula

C₇H₆BrNO₂

SMILES

COC(=O)C1=C(N=CC=C1)Br

InChI

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

InChIKey

RAFFKXWNTXTTFO-UHFFFAOYSA-N

Compound name

methyl 2-bromopyridine-3-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 335
Patents: 214.95819 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]+	215.965466	133.0
[M+Na]+	237.947408	145.3
[M-H]-	213.950914	138.4
[M+NH4]+	232.992013	154.1
[M+K]+	253.921348	135.6
[M+H-H2O]+	197.955450	132.9
[M+HCOO]-	259.956391	154.2
[M+CH3COO]-	273.972041	182.9
[M+Na-2H]-	235.932856	141.5
[M]+	214.95764142	153.1
[M]-	214.95873858	153.1

Literature stripe

literature stripe

Patent stripe

patents stripe