CID 72183373

1446182-20-2

Structural Information

Molecular Formula

C₇H₇BrN₂O₂

SMILES

COC(=O)C1=CN=CC(=C1N)Br

InChI

InChI=1S/C7H7BrN2O2/c1-12-7(11)4-2-10-3-5(8)6(4)9/h2-3H,1H3,(H2,9,10)

InChIKey

LHVHJUAWHDSHMI-UHFFFAOYSA-N

Compound name

methyl 4-amino-5-bromopyridine-3-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 21
Patents: 229.96909 Da
Monoisotopic Mass: 1.3
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]+	230.976366	137.4
[M+Na]+	252.958308	149.5
[M-H]-	228.961814	142.5
[M+NH4]+	248.002913	157.5
[M+K]+	268.932248	139.0
[M+H-H2O]+	212.966350	136.5
[M+HCOO]-	274.967291	158.8
[M+CH3COO]-	288.982941	187.9
[M+Na-2H]-	250.943756	144.4
[M]+	229.96854142	156.1
[M]-	229.96963858	156.1

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe