CID 11172256

1-(3-trifluoromethylphenoxy)-3-butyn-2-ol

Structural Information

Molecular Formula

C₁₁H₉F₃O₂

SMILES

C#CC(COC1=CC=CC(=C1)C(F)(F)F)O

InChI

InChI=1S/C11H9F3O2/c1-2-9(15)7-16-10-5-3-4-8(6-10)11(12,13)14/h1,3-6,9,15H,7H2

InChIKey

OPWHACCQYXGLRX-UHFFFAOYSA-N

Compound name

1-[3-(trifluoromethyl)phenoxy]but-3-yn-2-ol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 30
Patents: 230.05547 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]+	231.06275	153.4
[M+Na]+	253.04469	162.6
[M+NH4]+	248.08929	155.3
[M+K]+	269.01863	154.3
[M-H]-	229.04819	142.0
[M+Na-2H]-	251.03014	153.9
[M]+	230.05492	150.5
[M]-	230.05602	150.5

Literature stripe

literature stripe

Patent stripe

patents stripe