CID 2758935

94726-00-8

Structural Information

Molecular Formula

C₅H₇F₃O₃

SMILES

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

InChI

InChI=1S/C5H7F3O3/c1-2-11-4(10)3(9)5(6,7)8/h3,9H,2H2,1H3

InChIKey

SWCOLXVCLKJGEA-UHFFFAOYSA-N

Compound name

ethyl 3,3,3-trifluoro-2-hydroxypropanoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 40
Patents: 172.03473 Da
Monoisotopic Mass: 1.0
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]+	173.042006	129.6
[M+Na]+	195.023948	137.3
[M-H]-	171.027454	124.9
[M+NH4]+	190.068553	149.2
[M+K]+	210.997888	137.3
[M+H-H2O]+	155.031990	123.2
[M+HCOO]-	217.032931	146.5
[M+CH3COO]-	231.048581	175.5
[M+Na-2H]-	193.009396	133.2
[M]+	172.03418142	126.5
[M]-	172.03527858	126.5

Literature stripe

literature stripe

Patent stripe

patents stripe