CID 520974

399-92-8

Structural Information

Molecular Formula

C₅H₆F₄O₂

SMILES

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

InChI

InChI=1S/C5H6F4O2/c1-2-11-4(10)3(6)5(7,8)9/h3H,2H2,1H3

InChIKey

YJROLMPBFOAPOX-UHFFFAOYSA-N

Compound name

ethyl 2,3,3,3-tetrafluoropropanoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 22
Patents: 174.0304 Da
Monoisotopic Mass: 2.0
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]+	175.03768	128.6
[M+Na]+	197.01962	136.9
[M-H]-	173.02312	124.1
[M+NH4]+	192.06422	148.8
[M+K]+	212.99356	136.9
[M+H-H2O]+	157.02766	121.3
[M+HCOO]-	219.02860	145.7
[M+CH3COO]-	233.04425	179.1
[M+Na-2H]-	195.00507	132.2
[M]+	174.02985	124.7
[M]-	174.03095	124.7

Literature stripe

literature stripe

Patent stripe

patents stripe