CID 91662789

1803610-57-2

Structural Information

Molecular Formula

C₅H₄F₃NO₂

SMILES

C1C(=O)CN1C(=O)C(F)(F)F

InChI

InChI=1S/C5H4F3NO2/c6-5(7,8)4(11)9-1-3(10)2-9/h1-2H2

InChIKey

NWGKTFLTBNWJIJ-UHFFFAOYSA-N

Compound name

1-(2,2,2-trifluoroacetyl)azetidin-3-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 2
Patents: 167.01941 Da
Monoisotopic Mass: 0.5
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]+	168.02669	128.1
[M+Na]+	190.00863	135.8
[M-H]-	166.01213	126.9
[M+NH4]+	185.05323	140.9
[M+K]+	205.98257	138.0
[M+H-H2O]+	150.01667	115.6
[M+HCOO]-	212.01761	144.4
[M+CH3COO]-	226.03326	179.6
[M+Na-2H]-	187.99408	132.3
[M]+	167.01886	132.1
[M]-	167.01996	132.1

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe