CID 44190945

1064678-14-3

Structural Information

Molecular Formula

C₇H₅BrClNO₂

SMILES

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

InChI

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

InChIKey

FITBMOURWDPXGV-UHFFFAOYSA-N

Compound name

methyl 4-bromo-2-chloropyridine-3-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 15
Patents: 248.91922 Da
Monoisotopic Mass: 2.4
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]+	249.92650	136.3
[M+Na]+	271.90844	150.5
[M-H]-	247.91194	142.1
[M+NH4]+	266.95304	157.4
[M+K]+	287.88238	138.8
[M+H-H2O]+	231.91648	137.2
[M+HCOO]-	293.91742	153.2
[M+CH3COO]-	307.93307	187.6
[M+Na-2H]-	269.89389	144.1
[M]+	248.91867	158.6
[M]-	248.91977	158.6

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe