CID 58216631

1201924-34-6

Structural Information

Molecular Formula

C₈H₇BrClNO₂

SMILES

COC(=O)C1=C(C=CC(=N1)Cl)CBr

InChI

InChI=1S/C8H7BrClNO2/c1-13-8(12)7-5(4-9)2-3-6(10)11-7/h2-3H,4H2,1H3

InChIKey

ZFICKJVDIPJFIA-UHFFFAOYSA-N

Compound name

methyl 3-(bromomethyl)-6-chloropyridine-2-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 70
Patents: 262.93488 Da
Monoisotopic Mass: 2.6
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]+	263.94216	144.1
[M+Na]+	285.92410	148.7
[M+NH4]+	280.96870	148.7
[M+K]+	301.89804	148.5
[M-H]-	261.92760	143.9
[M+Na-2H]-	283.90955	147.6
[M]+	262.93433	143.8
[M]-	262.93543	143.8

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe