CID 13672

943-59-9

Structural Information

Molecular Formula

C₁₀H₁₁ClO₂

SMILES

C1=CC=C(C=C1)CC(=O)OCCCl

InChI

InChI=1S/C10H11ClO2/c11-6-7-13-10(12)8-9-4-2-1-3-5-9/h1-5H,6-8H2

InChIKey

IFAWZYKLULDJQC-UHFFFAOYSA-N

Compound name

2-chloroethyl 2-phenylacetate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 6
Patents: 198.04475 Da
Monoisotopic Mass: 2.5
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]+	199.05203	139.9
[M+Na]+	221.03397	147.8
[M-H]-	197.03747	143.3
[M+NH4]+	216.07857	160.0
[M+K]+	237.00791	144.5
[M+H-H2O]+	181.04201	134.9
[M+HCOO]-	243.04295	159.3
[M+CH3COO]-	257.05860	181.5
[M+Na-2H]-	219.01942	146.0
[M]+	198.04420	143.7
[M]-	198.04530	143.7

Literature stripe

literature stripe

Patent stripe

patents stripe