CID 58171990

1048678-21-2

Structural Information

Molecular Formula

C₈H₇Br₂NO₂

SMILES

COC(=O)C1=C(C=C(C=N1)Br)CBr

InChI

InChI=1S/C8H7Br2NO2/c1-13-8(12)7-5(3-9)2-6(10)4-11-7/h2,4H,3H2,1H3

InChIKey

CPWMCAMLRLHDAT-UHFFFAOYSA-N

Compound name

methyl 5-bromo-3-(bromomethyl)pyridine-2-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 127
Patents: 306.88434 Da
Monoisotopic Mass: 2.3
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]+	307.89162	137.9
[M+Na]+	329.87356	149.3
[M-H]-	305.87706	144.0
[M+NH4]+	324.91816	156.0
[M+K]+	345.84750	134.6
[M+H-H2O]+	289.88160	145.7
[M+HCOO]-	351.88254	153.6
[M+CH3COO]-	365.89819	203.9
[M+Na-2H]-	327.85901	145.2
[M]+	306.88379	173.7
[M]-	306.88489	173.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe