CID 71691566

1227562-32-4

Structural Information

Molecular Formula

C₈H₈BrNO₂

SMILES

CC1=C(C=CC(=N1)Br)C(=O)OC

InChI

InChI=1S/C8H8BrNO2/c1-5-6(8(11)12-2)3-4-7(9)10-5/h3-4H,1-2H3

InChIKey

HXSAAJMOCIAPSI-UHFFFAOYSA-N

Compound name

methyl 6-bromo-2-methylpyridine-3-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 39
Patents: 228.97385 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]+	229.98113	136.9
[M+Na]+	251.96307	149.6
[M-H]-	227.96657	142.5
[M+NH4]+	247.00767	157.7
[M+K]+	267.93701	139.7
[M+H-H2O]+	211.97111	136.7
[M+HCOO]-	273.97205	157.7
[M+CH3COO]-	287.98770	186.8
[M+Na-2H]-	249.94852	144.3
[M]+	228.97330	157.7
[M]-	228.97440	157.7

Literature stripe

literature stripe

Patent stripe

patents stripe