CID 11739

Methyl trichloroacetate

Structural Information

Molecular Formula

C₃H₃Cl₃O₂

SMILES

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

InChI

InChI=1S/C3H3Cl3O2/c1-8-2(7)3(4,5)6/h1H3

InChIKey

VHFUHRXYRYWELT-UHFFFAOYSA-N

Compound name

methyl 2,2,2-trichloroacetate

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 5
References: 1110
Patents: 175.91986 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]+	176.92714	126.3
[M+Na]+	198.90908	136.3
[M-H]-	174.91258	125.9
[M+NH4]+	193.95368	147.8
[M+K]+	214.88302	132.9
[M+H-H2O]+	158.91712	125.4
[M+HCOO]-	220.91806	134.3
[M+CH3COO]-	234.93371	175.8
[M+Na-2H]-	196.89453	132.3
[M]+	175.91931	129.7
[M]-	175.92041	129.7

Literature stripe

literature stripe

Patent stripe

patents stripe