CID 10778926

Methyl 2-bromo-3-(4-chlorophenyl)propanoate

Structural Information

Molecular Formula

C₁₀H₁₀BrClO₂

SMILES

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

InChI

InChI=1S/C10H10BrClO2/c1-14-10(13)9(11)6-7-2-4-8(12)5-3-7/h2-5,9H,6H2,1H3

InChIKey

ASEUZAXHZDPWMY-UHFFFAOYSA-N

Compound name

methyl 2-bromo-3-(4-chlorophenyl)propanoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 3
Patents: 275.95526 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]+	276.962536	149.0
[M+Na]+	298.944478	160.8
[M-H]-	274.947984	155.3
[M+NH4]+	293.989083	169.8
[M+K]+	314.918418	148.8
[M+H-H2O]+	258.952520	150.0
[M+HCOO]-	320.953461	165.1
[M+CH3COO]-	334.969111	193.2
[M+Na-2H]-	296.929926	154.3
[M]+	275.95471142	170.8
[M]-	275.95580858	170.8

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe