CID 12540843

Ethyl 3,3,3-trifluoro-2-(trifluoromethyl)propanoate

Structural Information

Molecular Formula

C₆H₆F₆O₂

SMILES

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

InChI

InChI=1S/C6H6F6O2/c1-2-14-4(13)3(5(7,8)9)6(10,11)12/h3H,2H2,1H3

InChIKey

HOSPDBQHPFVHEZ-UHFFFAOYSA-N

Compound name

ethyl 3,3,3-trifluoro-2-(trifluoromethyl)propanoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 9
Patents: 224.02719 Da
Monoisotopic Mass: 2.7
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]+	225.03447	138.0
[M+Na]+	247.01641	146.5
[M-H]-	223.01991	131.0
[M+NH4]+	242.06101	156.1
[M+K]+	262.99035	145.8
[M+H-H2O]+	207.02445	129.2
[M+HCOO]-	269.02539	151.1
[M+CH3COO]-	283.04104	187.7
[M+Na-2H]-	245.00186	140.8
[M]+	224.02664	131.1
[M]-	224.02774	131.1

Literature stripe

literature stripe

Patent stripe

patents stripe