CID 97840

72939-47-0

Structural Information

Molecular Formula

C₁₀H₁₁ClO₂

SMILES

CC(C1=CC=CC=C1)OC(=O)CCl

InChI

InChI=1S/C10H11ClO2/c1-8(13-10(12)7-11)9-5-3-2-4-6-9/h2-6,8H,7H2,1H3

InChIKey

WLNYYBUZSZGLBC-UHFFFAOYSA-N

Compound name

1-phenylethyl 2-chloroacetate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 15
Patents: 198.04475 Da
Monoisotopic Mass: 2.6
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]+	199.052026	139.8
[M+Na]+	221.033968	147.4
[M-H]-	197.037474	143.3
[M+NH4]+	216.078573	159.8
[M+K]+	237.007908	144.6
[M+H-H2O]+	181.042010	134.9
[M+HCOO]-	243.042951	158.2
[M+CH3COO]-	257.058601	182.4
[M+Na-2H]-	219.019416	144.6
[M]+	198.04420142	143.0
[M]-	198.04529858	143.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe