CID 46632

3-phenylpropyl chloroacetate

Structural Information

Molecular Formula

C₁₁H₁₃ClO₂

SMILES

C1=CC=C(C=C1)CCCOC(=O)CCl

InChI

InChI=1S/C11H13ClO2/c12-9-11(13)14-8-4-7-10-5-2-1-3-6-10/h1-3,5-6H,4,7-9H2

InChIKey

HTTWQUXWZPNKIN-UHFFFAOYSA-N

Compound name

3-phenylpropyl 2-chloroacetate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 10
Patents: 212.06041 Da
Monoisotopic Mass: 3.2
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]+	213.067686	144.7
[M+Na]+	235.049628	152.1
[M-H]-	211.053134	147.8
[M+NH4]+	230.094233	164.2
[M+K]+	251.023568	148.6
[M+H-H2O]+	195.057670	139.4
[M+HCOO]-	257.058611	163.7
[M+CH3COO]-	271.074261	184.5
[M+Na-2H]-	233.035076	150.2
[M]+	212.05986142	148.8
[M]-	212.06095858	148.8

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe