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]+ 300.10420 164.5
[M+Na]+ 322.08614 169.0
[M-H]- 298.08964 165.0
[M+NH4]+ 317.13074 176.7
[M+K]+ 338.06008 166.5
[M+H-H2O]+ 282.09418 154.7
[M+HCOO]- 344.09512 177.8
[M+CH3COO]- 358.11077 199.6
[M+Na-2H]- 320.07159 163.1
[M]+ 299.09637 158.9
[M]- 299.09747 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.