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

36
Patents

230.05547 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 231.062746 145.2
[M+Na]+ 253.044688 154.9
[M-H]- 229.048194 142.5
[M+NH4]+ 248.089293 160.4
[M+K]+ 269.018628 150.7
[M+H-H2O]+ 213.052730 131.6
[M+HCOO]- 275.053671 157.3
[M+CH3COO]- 289.069321 194.5
[M+Na-2H]- 251.030136 148.0
[M]+ 230.05492142 136.6
[M]- 230.05601858 136.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe