CID 3597254

Ethyl 4,4,4-trifluorobut-2-ynoate

Structural Information

Molecular Formula

C₆H₅F₃O₂

SMILES

CCOC(=O)C#CC(F)(F)F

InChI

InChI=1S/C6H5F3O2/c1-2-11-5(10)3-4-6(7,8)9/h2H2,1H3

InChIKey

SFDRHPQGYUYYNX-UHFFFAOYSA-N

Compound name

ethyl 4,4,4-trifluorobut-2-ynoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 2
References: 359
Patents: 166.02417 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]+	167.03145	138.7
[M+Na]+	189.01339	146.6
[M+NH4]+	184.05799	140.3
[M+K]+	204.98733	139.2
[M-H]-	165.01689	125.5
[M+Na-2H]-	186.99884	137.5
[M]+	166.02362	135.0
[M]-	166.02472	135.0

Literature stripe

literature stripe

Patent stripe

patents stripe