CID 16227609

1-[4-(trifluoromethyl)benzoyl]piperidine-4-carboxylic acid

Structural Information

Molecular Formula
C14H14F3NO3
SMILES
C1CN(CCC1C(=O)O)C(=O)C2=CC=C(C=C2)C(F)(F)F
InChI
InChI=1S/C14H14F3NO3/c15-14(16,17)11-3-1-9(2-4-11)12(19)18-7-5-10(6-8-18)13(20)21/h1-4,10H,5-8H2,(H,20,21)
InChIKey
KWFBUWDESLAMET-UHFFFAOYSA-N
Compound name
1-[4-(trifluoromethyl)benzoyl]piperidine-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

10
Patents

301.0926 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 302.09988 164.7
[M+Na]+ 324.08182 170.2
[M-H]- 300.08532 164.1
[M+NH4]+ 319.12642 177.2
[M+K]+ 340.05576 166.6
[M+H-H2O]+ 284.08986 154.7
[M+HCOO]- 346.09080 176.1
[M+CH3COO]- 360.10645 199.0
[M+Na-2H]- 322.06727 164.7
[M]+ 301.09205 156.5
[M]- 301.09315 156.5
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

patents stripe