CID 10538169

Methyl 2-bromo-3-phenylpropanoate

Structural Information

Molecular Formula

C₁₀H₁₁BrO₂

SMILES

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

InChI

InChI=1S/C10H11BrO2/c1-13-10(12)9(11)7-8-5-3-2-4-6-8/h2-6,9H,7H2,1H3

InChIKey

OUCLVXLFVUBZAV-UHFFFAOYSA-N

Compound name

methyl 2-bromo-3-phenylpropanoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 130
Patents: 241.99425 Da
Monoisotopic Mass: 2.9
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]+	243.001526	145.7
[M+Na]+	264.983468	155.6
[M-H]-	240.986974	151.7
[M+NH4]+	260.028073	166.6
[M+K]+	280.957408	145.7
[M+H-H2O]+	224.991510	145.7
[M+HCOO]-	286.992451	166.1
[M+CH3COO]-	301.008101	188.7
[M+Na-2H]-	262.968916	151.8
[M]+	241.99370142	165.3
[M]-	241.99479858	165.3

Literature stripe

literature stripe

Patent stripe

patents stripe