CID 15111754

4-amino-4-ethoxy-1,1,1-trifluorobut-3-en-2-one

Structural Information

Molecular Formula

C₆H₈F₃NO₂

SMILES

CCO/C(=C/C(=O)C(F)(F)F)/N

InChI

InChI=1S/C6H8F3NO2/c1-2-12-5(10)3-4(11)6(7,8)9/h3H,2,10H2,1H3/b5-3+

InChIKey

UELADEJAOQURQK-HWKANZROSA-N

Compound name

(E)-4-amino-4-ethoxy-1,1,1-trifluorobut-3-en-2-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 99
Patents: 183.05072 Da
Monoisotopic Mass: 1.7
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]+	184.05800	134.2
[M+Na]+	206.03994	141.3
[M-H]-	182.04344	130.2
[M+NH4]+	201.08454	153.4
[M+K]+	222.01388	140.4
[M+H-H2O]+	166.04798	127.1
[M+HCOO]-	228.04892	152.5
[M+CH3COO]-	242.06457	182.3
[M+Na-2H]-	204.02539	136.8
[M]+	183.05017	129.3
[M]-	183.05127	129.3

Literature stripe

literature stripe

Patent stripe

patents stripe