CID 10808

Ethyl dichloroacetate

Structural Information

Molecular Formula

C₄H₆Cl₂O₂

SMILES

CCOC(=O)C(Cl)Cl

InChI

InChI=1S/C4H6Cl2O2/c1-2-8-4(7)3(5)6/h3H,2H2,1H3

InChIKey

IWYBVQLPTCMVFO-UHFFFAOYSA-N

Compound name

ethyl 2,2-dichloroacetate

Related CIDs

2D Structure

compound 2d structure

5
Annotation Hits: 2
References: 2567
Patents: 155.97449 Da
Monoisotopic Mass: 1.8
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]+	156.981766	124.2
[M+Na]+	178.963708	133.3
[M-H]-	154.967214	124.4
[M+NH4]+	174.008313	146.5
[M+K]+	194.937648	130.9
[M+H-H2O]+	138.971750	122.2
[M+HCOO]-	200.972691	137.9
[M+CH3COO]-	214.988341	174.1
[M+Na-2H]-	176.949156	129.0
[M]+	155.97394142	128.2
[M]-	155.97503858	128.2

Literature stripe

literature stripe

Patent stripe

patents stripe