CID 551222

19486-93-2

Structural Information

Molecular Formula

C₆H₉Cl₃O₃

SMILES

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

InChI

InChI=1S/C6H9Cl3O3/c1-2-12-5(11)3-4(10)6(7,8)9/h4,10H,2-3H2,1H3

InChIKey

RZSBEAZIKBJBBY-UHFFFAOYSA-N

Compound name

ethyl 4,4,4-trichloro-3-hydroxybutanoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 104
Patents: 233.96173 Da
Monoisotopic Mass: 1.6
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]+	234.96901	141.0
[M+Na]+	256.95095	149.3
[M-H]-	232.95445	139.1
[M+NH4]+	251.99555	159.7
[M+K]+	272.92489	145.3
[M+H-H2O]+	216.95899	140.1
[M+HCOO]-	278.95993	146.3
[M+CH3COO]-	292.97558	184.5
[M+Na-2H]-	254.93640	144.2
[M]+	233.96118	144.8
[M]-	233.96228	144.8

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe