CID 73013034

797060-52-7

Structural Information

Molecular Formula

C₇H₇BrN₂O₂

SMILES

COC(=O)C1=NC(=C(C=C1)N)Br

InChI

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

InChIKey

BQRNYEXDPHWQLV-UHFFFAOYSA-N

Compound name

methyl 5-amino-6-bromopyridine-2-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 19
Patents: 229.96909 Da
Monoisotopic Mass: 1.4
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]+	230.97637	137.4
[M+Na]+	252.95831	149.5
[M-H]-	228.96181	142.5
[M+NH4]+	248.00291	157.5
[M+K]+	268.93225	139.0
[M+H-H2O]+	212.96635	136.5
[M+HCOO]-	274.96729	158.8
[M+CH3COO]-	288.98294	187.9
[M+Na-2H]-	250.94376	144.4
[M]+	229.96854	156.1
[M]-	229.96964	156.1

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe