CID 5709626

109317-78-4

Structural Information

Molecular Formula

C₈H₁₁F₃O₂

SMILES

CCCCO/C=C/C(=O)C(F)(F)F

InChI

InChI=1S/C8H11F3O2/c1-2-3-5-13-6-4-7(12)8(9,10)11/h4,6H,2-3,5H2,1H3/b6-4+

InChIKey

JMCLSTURONLRIB-GQCTYLIASA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 48
Patents: 196.07112 Da
Monoisotopic Mass: 2.5
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]+	197.07840	148.0
[M+Na]+	219.06034	154.4
[M+NH4]+	214.10494	152.1
[M+K]+	235.03428	149.9
[M-H]-	195.06384	141.7
[M+Na-2H]-	217.04579	148.2
[M]+	196.07057	146.6
[M]-	196.07167	146.6

Literature stripe

literature stripe

Patent stripe

patents stripe