CID 20120403

1-[2-(difluoromethoxy)benzoyl]piperidine-3-carboxylic acid

Structural Information

Molecular Formula
C14H15F2NO4
SMILES
C1CC(CN(C1)C(=O)C2=CC=CC=C2OC(F)F)C(=O)O
InChI
InChI=1S/C14H15F2NO4/c15-14(16)21-11-6-2-1-5-10(11)12(18)17-7-3-4-9(8-17)13(19)20/h1-2,5-6,9,14H,3-4,7-8H2,(H,19,20)
InChIKey
JKSMVQSDRHVOKB-UHFFFAOYSA-N
Compound name
1-[2-(difluoromethoxy)benzoyl]piperidine-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

299.09692 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 300.104196 164.5
[M+Na]+ 322.086138 169.0
[M-H]- 298.089644 165.0
[M+NH4]+ 317.130743 176.7
[M+K]+ 338.060078 166.5
[M+H-H2O]+ 282.094180 154.7
[M+HCOO]- 344.095121 177.8
[M+CH3COO]- 358.110771 199.6
[M+Na-2H]- 320.071586 163.1
[M]+ 299.09637142 158.9
[M]- 299.09746858 158.9
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.