CID 136210

372-30-5

Structural Information

Molecular Formula

C₆H₉F₃O₃

SMILES

CCOC(=O)CC(C(F)(F)F)O

InChI

InChI=1S/C6H9F3O3/c1-2-12-5(11)3-4(10)6(7,8)9/h4,10H,2-3H2,1H3

InChIKey

ZWEDFBKLJILTMC-UHFFFAOYSA-N

Compound name

ethyl 4,4,4-trifluoro-3-hydroxybutanoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 3820
Patents: 186.05038 Da
Monoisotopic Mass: 0.9
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]+	187.05766	134.4
[M+Na]+	209.03960	141.7
[M-H]-	185.04310	129.5
[M+NH4]+	204.08420	153.4
[M+K]+	225.01354	141.4
[M+H-H2O]+	169.04764	127.8
[M+HCOO]-	231.04858	150.9
[M+CH3COO]-	245.06423	178.5
[M+Na-2H]-	207.02505	137.5
[M]+	186.04983	131.7
[M]-	186.05093	131.7

Literature stripe

literature stripe

Patent stripe

patents stripe