CID 117627842

1629672-68-9

Structural Information

Molecular Formula

C₈H₈BrNO₃

SMILES

COC(=O)CN1C=CC(=CC1=O)Br

InChI

InChI=1S/C8H8BrNO3/c1-13-8(12)5-10-3-2-6(9)4-7(10)11/h2-4H,5H2,1H3

InChIKey

LEGCGTQFNGFSMV-UHFFFAOYSA-N

Compound name

methyl 2-(4-bromo-2-oxo-1-pyridinyl)acetate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 4
Patents: 244.96877 Da
Monoisotopic Mass: 0.7
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]+	245.976046	138.1
[M+Na]+	267.957988	151.0
[M-H]-	243.961494	143.7
[M+NH4]+	263.002593	158.2
[M+K]+	283.931928	140.9
[M+H-H2O]+	227.966030	137.8
[M+HCOO]-	289.966971	159.3
[M+CH3COO]-	303.982621	188.0
[M+Na-2H]-	265.943436	145.5
[M]+	244.96822142	159.6
[M]-	244.96931858	159.6

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe