CID 43656953

1-(4-cyano-2-fluorophenyl)piperidine-4-carboxylic acid

Structural Information

Molecular Formula
C13H13FN2O2
SMILES
C1CN(CCC1C(=O)O)C2=C(C=C(C=C2)C#N)F
InChI
InChI=1S/C13H13FN2O2/c14-11-7-9(8-15)1-2-12(11)16-5-3-10(4-6-16)13(17)18/h1-2,7,10H,3-6H2,(H,17,18)
InChIKey
PRIBYGMQFDTLJJ-UHFFFAOYSA-N
Compound name
1-(4-cyano-2-fluorophenyl)piperidine-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

248.0961 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 249.10338 153.3
[M+Na]+ 271.08532 161.7
[M-H]- 247.08882 154.7
[M+NH4]+ 266.12992 166.6
[M+K]+ 287.05926 156.7
[M+H-H2O]+ 231.09336 138.6
[M+HCOO]- 293.09430 166.4
[M+CH3COO]- 307.10995 202.7
[M+Na-2H]- 269.07077 154.5
[M]+ 248.09555 143.2
[M]- 248.09665 143.2
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.