CID 81294734

1-(4-cyano-2,6-difluorophenyl)piperidine-4-carboxylic acid

Structural Information

Molecular Formula
C13H12F2N2O2
SMILES
C1CN(CCC1C(=O)O)C2=C(C=C(C=C2F)C#N)F
InChI
InChI=1S/C13H12F2N2O2/c14-10-5-8(7-16)6-11(15)12(10)17-3-1-9(2-4-17)13(18)19/h5-6,9H,1-4H2,(H,18,19)
InChIKey
LFRDPUPHRUIJRO-UHFFFAOYSA-N
Compound name
1-(4-cyano-2,6-difluorophenyl)piperidine-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

266.08667 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 267.09395 154.2
[M+Na]+ 289.07589 163.4
[M-H]- 265.07939 154.6
[M+NH4]+ 284.12049 167.0
[M+K]+ 305.04983 158.2
[M+H-H2O]+ 249.08393 138.9
[M+HCOO]- 311.08487 166.4
[M+CH3COO]- 325.10052 206.3
[M+Na-2H]- 287.06134 154.3
[M]+ 266.08612 143.5
[M]- 266.08722 143.5
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

No patent data available for this compound.