CID 2736828

Methyl 5-bromonicotinoylacetate

Structural Information

Molecular Formula

C₉H₈BrNO₃

SMILES

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

InChI

InChI=1S/C9H8BrNO3/c1-14-9(13)3-8(12)6-2-7(10)5-11-4-6/h2,4-5H,3H2,1H3

InChIKey

YVDRZMXIMURBFZ-UHFFFAOYSA-N

Compound name

methyl 3-(5-bromopyridin-3-yl)-3-oxopropanoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 66
Patents: 256.96875 Da
Monoisotopic Mass: 1.2
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]+	257.97603	143.7
[M+Na]+	279.95797	146.4
[M+NH4]+	275.00257	147.0
[M+K]+	295.93191	147.8
[M-H]-	255.96147	142.5
[M+Na-2H]-	277.94342	146.4
[M]+	256.96820	142.4
[M]-	256.96930	142.4

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe