CID 46311118

Methyl 3,5-dibromo-4-pyridinecarboxylate

Structural Information

Molecular Formula

C₇H₅Br₂NO₂

SMILES

COC(=O)C1=C(C=NC=C1Br)Br

InChI

InChI=1S/C7H5Br2NO2/c1-12-7(11)6-4(8)2-10-3-5(6)9/h2-3H,1H3

InChIKey

OTAPIZRUTJEJPF-UHFFFAOYSA-N

Compound name

methyl 3,5-dibromopyridine-4-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 292.8687 Da
Monoisotopic Mass: 2.1
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]+	293.875976	133.7
[M+Na]+	315.857918	145.5
[M-H]-	291.861424	139.9
[M+NH4]+	310.902523	152.3
[M+K]+	331.831858	131.0
[M+H-H2O]+	275.865960	141.7
[M+HCOO]-	337.866901	149.7
[M+CH3COO]-	351.882551	201.6
[M+Na-2H]-	313.843366	141.5
[M]+	292.86815142	169.2
[M]-	292.86924858	169.2

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe