CID 130115090

1806984-30-4

Structural Information

Molecular Formula

C₇H₆BrNO₃

SMILES

COC(=O)C1=CC(=CC(=O)N1)Br

InChI

InChI=1S/C7H6BrNO3/c1-12-7(11)5-2-4(8)3-6(10)9-5/h2-3H,1H3,(H,9,10)

InChIKey

DYSABYBQWJRFRG-UHFFFAOYSA-N

Compound name

methyl 4-bromo-6-oxo-1H-pyridine-2-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 230.95311 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]+	231.96039	134.7
[M+Na]+	253.94233	147.5
[M-H]-	229.94583	139.1
[M+NH4]+	248.98693	154.6
[M+K]+	269.91627	136.7
[M+H-H2O]+	213.95037	134.7
[M+HCOO]-	275.95131	154.7
[M+CH3COO]-	289.96696	182.8
[M+Na-2H]-	251.92778	142.0
[M]+	230.95256	154.0
[M]-	230.95366	154.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe