CID 118663222

1859084-56-2

Structural Information

Molecular Formula

C₈H₉BrN₂O₂

SMILES

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

InChI

InChI=1S/C8H9BrN2O2/c1-4-7(10)5(9)3-6(11-4)8(12)13-2/h3H,10H2,1-2H3

InChIKey

AYAYFJNCYIETBV-UHFFFAOYSA-N

Compound name

methyl 5-amino-4-bromo-6-methylpyridine-2-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 3
Patents: 243.98474 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]+	244.992016	141.6
[M+Na]+	266.973958	154.1
[M-H]-	242.977464	146.9
[M+NH4]+	262.018563	161.4
[M+K]+	282.947898	143.4
[M+H-H2O]+	226.982000	140.6
[M+HCOO]-	288.982941	162.6
[M+CH3COO]-	302.998591	191.9
[M+Na-2H]-	264.959406	147.4
[M]+	243.98419142	160.9
[M]-	243.98528858	160.9

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe