CID 82052

Vinyl dichloroacetate

Structural Information

Molecular Formula

C₄H₄Cl₂O₂

SMILES

C=COC(=O)C(Cl)Cl

InChI

InChI=1S/C4H4Cl2O2/c1-2-8-4(7)3(5)6/h2-3H,1H2

InChIKey

ZBCLTORTGNOIGM-UHFFFAOYSA-N

Compound name

ethenyl 2,2-dichloroacetate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 2611
Patents: 153.95883 Da
Monoisotopic Mass: 2.0
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]+	154.966106	122.9
[M+Na]+	176.948048	132.4
[M-H]-	152.951554	123.2
[M+NH4]+	171.992653	145.2
[M+K]+	192.921988	129.4
[M+H-H2O]+	136.956090	121.0
[M+HCOO]-	198.957031	136.9
[M+CH3COO]-	212.972681	173.2
[M+Na-2H]-	174.933496	127.8
[M]+	153.95828142	126.3
[M]-	153.95937858	126.3

Literature stripe

literature stripe

Patent stripe

patents stripe