CID 14309032

Ethyl 2-chloro-4-phenylbutanoate

Structural Information

Molecular Formula

C₁₂H₁₅ClO₂

SMILES

CCOC(=O)C(CCC1=CC=CC=C1)Cl

InChI

InChI=1S/C12H15ClO2/c1-2-15-12(14)11(13)9-8-10-6-4-3-5-7-10/h3-7,11H,2,8-9H2,1H3

InChIKey

RDLGEYYAZNBHHJ-UHFFFAOYSA-N

Compound name

ethyl 2-chloro-4-phenylbutanoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 226.07605 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]+	227.083326	149.3
[M+Na]+	249.065268	156.1
[M-H]-	225.068774	152.4
[M+NH4]+	244.109873	168.3
[M+K]+	265.039208	152.8
[M+H-H2O]+	209.073310	144.0
[M+HCOO]-	271.074251	167.1
[M+CH3COO]-	285.089901	188.3
[M+Na-2H]-	247.050716	153.1
[M]+	226.07550142	153.3
[M]-	226.07659858	153.3

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.