CID 71711000

Methyl 5-bromo-4-chloronicotinate

Structural Information

Molecular Formula

C₇H₅BrClNO₂

SMILES

COC(=O)C1=CN=CC(=C1Cl)Br

InChI

InChI=1S/C7H5BrClNO2/c1-12-7(11)4-2-10-3-5(8)6(4)9/h2-3H,1H3

InChIKey

WJJBNSODAKTWHI-UHFFFAOYSA-N

Compound name

methyl 5-bromo-4-chloropyridine-3-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 5
Patents: 248.91922 Da
Monoisotopic Mass: 2.0
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]+	249.926496	136.3
[M+Na]+	271.908438	150.5
[M-H]-	247.911944	142.1
[M+NH4]+	266.953043	157.4
[M+K]+	287.882378	138.8
[M+H-H2O]+	231.916480	137.2
[M+HCOO]-	293.917421	153.2
[M+CH3COO]-	307.933071	187.6
[M+Na-2H]-	269.893886	144.1
[M]+	248.91867142	158.6
[M]-	248.91976858	158.6

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe