CID 10588

Ethyl trichloroacetate

Structural Information

Molecular Formula

C₄H₅Cl₃O₂

SMILES

CCOC(=O)C(Cl)(Cl)Cl

InChI

InChI=1S/C4H5Cl3O2/c1-2-9-3(8)4(5,6)7/h2H2,1H3

InChIKey

SJMLNDPIJZBEKY-UHFFFAOYSA-N

Compound name

ethyl 2,2,2-trichloroacetate

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 2
References: 2198
Patents: 189.93552 Da
Monoisotopic Mass: 2.4
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]+	190.94280	130.9
[M+Na]+	212.92474	140.6
[M-H]-	188.92824	130.4
[M+NH4]+	207.96934	151.9
[M+K]+	228.89868	137.0
[M+H-H2O]+	172.93278	129.9
[M+HCOO]-	234.93372	138.7
[M+CH3COO]-	248.94937	178.7
[M+Na-2H]-	210.91019	136.4
[M]+	189.93497	134.7
[M]-	189.93607	134.7

Literature stripe

literature stripe

Patent stripe

patents stripe