CID 129958462

1211538-71-4

Structural Information

Molecular Formula

C₈H₉BrN₂O₂

SMILES

CNC1=C(N=CC(=C1)Br)C(=O)OC

InChI

InChI=1S/C8H9BrN2O2/c1-10-6-3-5(9)4-11-7(6)8(12)13-2/h3-4,10H,1-2H3

InChIKey

NLQSBMAQBYYCST-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 12
Patents: 243.98474 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]+	244.99202	143.3
[M+Na]+	266.97396	146.0
[M+NH4]+	262.01856	147.1
[M+K]+	282.94790	146.8
[M-H]-	242.97746	143.2
[M+Na-2H]-	264.95941	146.3
[M]+	243.98419	142.3
[M]-	243.98529	142.3

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe