CID 77294

3702-98-5

Structural Information

Molecular Formula

C₆H₇Cl₃O₃

SMILES

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

InChI

InChI=1S/C6H7Cl3O3/c1-2-12-5(11)3-4(10)6(7,8)9/h2-3H2,1H3

InChIKey

XGIRWPYENXRJMZ-UHFFFAOYSA-N

Compound name

ethyl 4,4,4-trichloro-3-oxobutanoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 72
Patents: 231.94608 Da
Monoisotopic Mass: 2.1
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]+	232.95336	143.2
[M+Na]+	254.93530	153.9
[M+NH4]+	249.97990	150.0
[M+K]+	270.90924	149.2
[M-H]-	230.93880	140.5
[M+Na-2H]-	252.92075	146.0
[M]+	231.94553	144.6
[M]-	231.94663	144.6

Literature stripe

literature stripe

Patent stripe

patents stripe