CID 3085462

Chloroacetic acid, 3(or 4)-ethenylbenzyl ester

Structural Information

Molecular Formula

C₁₁H₁₁ClO₂

SMILES

C=CC1=CC=C(C=C1)COC(=O)CCl

InChI

InChI=1S/C11H11ClO2/c1-2-9-3-5-10(6-4-9)8-14-11(13)7-12/h2-6H,1,7-8H2

InChIKey

ZCQMTVVJUCDYSS-UHFFFAOYSA-N

Compound name

(4-ethenylphenyl)methyl 2-chloroacetate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 68
Patents: 210.04475 Da
Monoisotopic Mass: 3.0
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]+	211.052026	142.6
[M+Na]+	233.033968	151.3
[M-H]-	209.037474	146.2
[M+NH4]+	228.078573	162.4
[M+K]+	249.007908	147.2
[M+H-H2O]+	193.042010	137.7
[M+HCOO]-	255.042951	161.9
[M+CH3COO]-	269.058601	184.8
[M+Na-2H]-	231.019416	147.4
[M]+	210.04420142	146.4
[M]-	210.04529858	146.4

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe