CID 4189917

Benzyl alpha-chlorophenylacetate

Structural Information

Molecular Formula

C₁₅H₁₃ClO₂

SMILES

C1=CC=C(C=C1)COC(=O)C(C2=CC=CC=C2)Cl

InChI

InChI=1S/C15H13ClO2/c16-14(13-9-5-2-6-10-13)15(17)18-11-12-7-3-1-4-8-12/h1-10,14H,11H2

InChIKey

MUVYSAMUJCAUPE-UHFFFAOYSA-N

Compound name

benzyl 2-chloro-2-phenylacetate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 3
Patents: 260.0604 Da
Monoisotopic Mass: 3.9
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]+	261.067676	156.7
[M+Na]+	283.049618	163.5
[M-H]-	259.053124	162.9
[M+NH4]+	278.094223	173.7
[M+K]+	299.023558	158.9
[M+H-H2O]+	243.057660	149.9
[M+HCOO]-	305.058601	174.9
[M+CH3COO]-	319.074251	193.0
[M+Na-2H]-	281.035066	161.3
[M]+	260.05985142	159.2
[M]-	260.06094858	159.2

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe