CID 137047

1513-60-6

Structural Information

Molecular Formula

C₇H₆F₆O₂

SMILES

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

InChI

InChI=1S/C7H6F6O2/c1-2-15-5(14)3-4(6(8,9)10)7(11,12)13/h3H,2H2,1H3

InChIKey

CULZFNOUPBWSIZ-UHFFFAOYSA-N

Compound name

ethyl 4,4,4-trifluoro-3-(trifluoromethyl)but-2-enoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 23
Patents: 236.02719 Da
Monoisotopic Mass: 3.0
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]+	237.03447	141.3
[M+Na]+	259.01641	149.7
[M-H]-	235.01991	134.2
[M+NH4]+	254.06101	158.9
[M+K]+	274.99035	148.2
[M+H-H2O]+	219.02445	132.4
[M+HCOO]-	281.02539	154.2
[M+CH3COO]-	295.04104	189.0
[M+Na-2H]-	257.00186	143.5
[M]+	236.02664	134.0
[M]-	236.02774	134.0

Literature stripe

literature stripe

Patent stripe

patents stripe