CID 2757152

126629-81-0

Structural Information

Molecular Formula

C₁₀H₉BrO₃

SMILES

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

InChI

InChI=1S/C10H9BrO3/c1-14-10(13)6-9(12)7-2-4-8(11)5-3-7/h2-5H,6H2,1H3

InChIKey

SNZLRGHNGDZHTB-UHFFFAOYSA-N

Compound name

methyl 3-(4-bromophenyl)-3-oxopropanoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 66
Patents: 255.97351 Da
Monoisotopic Mass: 2.3
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]+	256.98079	143.5
[M+Na]+	278.96273	146.2
[M+NH4]+	274.00733	147.4
[M+K]+	294.93667	147.2
[M-H]-	254.96623	143.1
[M+Na-2H]-	276.94818	146.4
[M]+	255.97296	142.4
[M]-	255.97406	142.4

Literature stripe

literature stripe

Patent stripe

patents stripe