CID 46311225

Methyl 5-bromo-2-methoxyisonicotinate

Structural Information

Molecular Formula

C₈H₈BrNO₃

SMILES

COC1=NC=C(C(=C1)C(=O)OC)Br

InChI

InChI=1S/C8H8BrNO3/c1-12-7-3-5(8(11)13-2)6(9)4-10-7/h3-4H,1-2H3

InChIKey

HSPQMLCPRUPXSD-UHFFFAOYSA-N

Compound name

methyl 5-bromo-2-methoxypyridine-4-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 50
Patents: 244.96877 Da
Monoisotopic Mass: 1.7
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]+	245.97605	139.4
[M+Na]+	267.95799	152.0
[M-H]-	243.96149	145.0
[M+NH4]+	263.00259	159.6
[M+K]+	283.93193	142.6
[M+H-H2O]+	227.96603	139.0
[M+HCOO]-	289.96697	160.4
[M+CH3COO]-	303.98262	188.7
[M+Na-2H]-	265.94344	146.8
[M]+	244.96822	161.5
[M]-	244.96932	161.5

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe