CID 8315

Methyl dichloroacetate

Structural Information

Molecular Formula

C₃H₄Cl₂O₂

SMILES

COC(=O)C(Cl)Cl

InChI

InChI=1S/C3H4Cl2O2/c1-7-3(6)2(4)5/h2H,1H3

InChIKey

HKMLRUAPIDAGIE-UHFFFAOYSA-N

Compound name

methyl 2,2-dichloroacetate

Related CIDs

2D Structure

compound 2d structure

4
Annotation Hits: 1
References: 1880
Patents: 141.95883 Da
Monoisotopic Mass: 1.5
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]+	142.96611	119.4
[M+Na]+	164.94805	129.0
[M-H]-	140.95155	119.8
[M+NH4]+	159.99265	142.3
[M+K]+	180.92199	126.8
[M+H-H2O]+	124.95609	117.6
[M+HCOO]-	186.95703	133.5
[M+CH3COO]-	200.97268	171.1
[M+Na-2H]-	162.93350	124.8
[M]+	141.95828	123.1
[M]-	141.95938	123.1

Literature stripe

literature stripe

Patent stripe

patents stripe