CID 12738130

1526-49-4

Structural Information

Molecular Formula

C₆H₅F₇O₂

SMILES

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

InChI

InChI=1S/C6H5F7O2/c1-2-15-3(14)4(7,5(8,9)10)6(11,12)13/h2H2,1H3

InChIKey

UXPOTXZXGAMKLV-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 20
Patents: 242.01778 Da
Monoisotopic Mass: 2.8
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]+	243.025056	140.7
[M+Na]+	265.006998	149.8
[M-H]-	241.010504	132.7
[M+NH4]+	260.051603	158.0
[M+K]+	280.980938	148.7
[M+H-H2O]+	225.015040	131.5
[M+HCOO]-	287.015981	152.1
[M+CH3COO]-	301.031631	190.4
[M+Na-2H]-	262.992446	145.0
[M]+	242.01723142	132.3
[M]-	242.01832858	132.3

Literature stripe

literature stripe

Patent stripe

patents stripe