CID 10867048

107018-39-3

Structural Information

Molecular Formula

C₆H₉F₃O₃

SMILES

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

InChI

InChI=1S/C6H9F3O3/c1-3-12-4(10)5(2,11)6(7,8)9/h11H,3H2,1-2H3

InChIKey

HUCCJSWZXCFGFK-UHFFFAOYSA-N

Compound name

ethyl 3,3,3-trifluoro-2-hydroxy-2-methylpropanoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 63
Patents: 186.05038 Da
Monoisotopic Mass: 1.2
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	133.7
[M+Na]+	209.03960	141.7
[M-H]-	185.04310	129.2
[M+NH4]+	204.08420	152.9
[M+K]+	225.01354	141.4
[M+H-H2O]+	169.04764	127.8
[M+HCOO]-	231.04858	149.7
[M+CH3COO]-	245.06423	178.1
[M+Na-2H]-	207.02505	139.0
[M]+	186.04983	131.1
[M]-	186.05093	131.1

Literature stripe

literature stripe

Patent stripe

patents stripe