CID 10755525

Ethyl 3-bromo-2-oxo-4-phenylbutanoate

Structural Information

Molecular Formula

C₁₂H₁₃BrO₃

SMILES

CCOC(=O)C(=O)C(CC1=CC=CC=C1)Br

InChI

InChI=1S/C12H13BrO3/c1-2-16-12(15)11(14)10(13)8-9-6-4-3-5-7-9/h3-7,10H,2,8H2,1H3

InChIKey

CGNJOYUSPNGALU-UHFFFAOYSA-N

Compound name

ethyl 3-bromo-2-oxo-4-phenylbutanoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 38
Patents: 284.00482 Da
Monoisotopic Mass: 3.1
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]+	285.01210	156.4
[M+Na]+	306.99404	165.3
[M-H]-	282.99754	162.0
[M+NH4]+	302.03864	175.4
[M+K]+	322.96798	155.3
[M+H-H2O]+	267.00208	155.7
[M+HCOO]-	329.00302	175.5
[M+CH3COO]-	343.01867	196.1
[M+Na-2H]-	304.97949	160.2
[M]+	284.00427	176.6
[M]-	284.00537	176.6

Literature stripe

literature stripe

Patent stripe

patents stripe