CID 4737529

Ethyl 2-bromo-3-phenylpropanoate

Structural Information

Molecular Formula

C₁₁H₁₃BrO₂

SMILES

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

InChI

InChI=1S/C11H13BrO2/c1-2-14-11(13)10(12)8-9-6-4-3-5-7-9/h3-7,10H,2,8H2,1H3

InChIKey

MVCUFNYFDQMSTE-UHFFFAOYSA-N

Compound name

ethyl 2-bromo-3-phenylpropanoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 385
Patents: 256.0099 Da
Monoisotopic Mass: 3.5
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]+	257.01718	146.7
[M+Na]+	278.99912	149.3
[M+NH4]+	274.04372	151.2
[M+K]+	294.97306	149.4
[M-H]-	255.00262	146.9
[M+Na-2H]-	276.98457	150.0
[M]+	256.00935	145.9
[M]-	256.01045	145.9

Literature stripe

literature stripe

Patent stripe

patents stripe