CID 58829

101711-20-0

Structural Information

Molecular Formula
C17H18F3NO3
SMILES
CN1CCC(CC1)OC(=O)C(C#CC(F)(F)F)(C2=CC=CC=C2)O
InChI
InChI=1S/C17H18F3NO3/c1-21-11-7-14(8-12-21)24-15(22)16(23,9-10-17(18,19)20)13-5-3-2-4-6-13/h2-6,14,23H,7-8,11-12H2,1H3
InChIKey
MBVOUOOXWCDBOS-UHFFFAOYSA-N
Compound name
(1-methylpiperidin-4-yl) 5,5,5-trifluoro-2-hydroxy-2-phenylpent-3-ynoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

341.12387 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 342.13115 177.5
[M+Na]+ 364.11309 183.8
[M-H]- 340.11659 174.5
[M+NH4]+ 359.15769 186.6
[M+K]+ 380.08703 178.1
[M+H-H2O]+ 324.12113 161.5
[M+HCOO]- 386.12207 182.6
[M+CH3COO]- 400.13772 210.4
[M+Na-2H]- 362.09854 177.6
[M]+ 341.12332 164.9
[M]- 341.12442 164.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.