CID 136209

372-29-2

Structural Information

Molecular Formula

C₆H₈F₃NO₂

SMILES

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

InChI

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

InChIKey

NXVKRKUGIINGHD-UHFFFAOYSA-N

Compound name

ethyl 3-amino-4,4,4-trifluorobut-2-enoate

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 742
Patents: 183.05072 Da
Monoisotopic Mass: 1.5
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]+	184.05800	134.4
[M+Na]+	206.03994	141.6
[M-H]-	182.04344	130.4
[M+NH4]+	201.08454	153.7
[M+K]+	222.01388	140.7
[M+H-H2O]+	166.04798	127.3
[M+HCOO]-	228.04892	152.8
[M+CH3COO]-	242.06457	181.6
[M+Na-2H]-	204.02539	137.0
[M]+	183.05017	129.5
[M]-	183.05127	129.5

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe