CID 95732376

1334499-25-0

Structural Information

Molecular Formula

C₈H₈BrNO₃

SMILES

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

InChI

InChI=1S/C8H8BrNO3/c1-4-5(8(12)13-2)3-6(9)7(11)10-4/h3H,1-2H3,(H,10,11)

InChIKey

LGHZFYHTOKBMHV-UHFFFAOYSA-N

Compound name

methyl 5-bromo-2-methyl-6-oxo-1H-pyridine-3-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 244.96877 Da
Monoisotopic Mass: 1.1
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]+	245.976046	138.5
[M+Na]+	267.957988	151.7
[M-H]-	243.961494	143.1
[M+NH4]+	263.002593	158.2
[M+K]+	283.931928	140.8
[M+H-H2O]+	227.966030	138.5
[M+HCOO]-	289.966971	158.2
[M+CH3COO]-	303.982621	186.7
[M+Na-2H]-	265.943436	144.7
[M]+	244.96822142	158.5
[M]-	244.96931858	158.5

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe