CID 15104041

Ethyl 5,5,5-trifluoropent-2-enoate

Structural Information

Molecular Formula

C₇H₉F₃O₂

SMILES

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

InChI

InChI=1S/C7H9F3O2/c1-2-12-6(11)4-3-5-7(8,9)10/h3-4H,2,5H2,1H3/b4-3+

InChIKey

OSBSWFYMPMCZIA-ONEGZZNKSA-N

Compound name

ethyl (E)-5,5,5-trifluoropent-2-enoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 37
Patents: 182.05547 Da
Monoisotopic Mass: 2.3
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]+	183.06275	134.3
[M+Na]+	205.04469	142.3
[M-H]-	181.04819	130.7
[M+NH4]+	200.08929	154.4
[M+K]+	221.01863	141.1
[M+H-H2O]+	165.05273	127.5
[M+HCOO]-	227.05367	153.0
[M+CH3COO]-	241.06932	179.7
[M+Na-2H]-	203.03014	138.6
[M]+	182.05492	132.4
[M]-	182.05602	132.4

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe