CID 2782948

1-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]piperidine-4-carboxylic acid

Structural Information

Molecular Formula
C12H12ClF3N2O2
SMILES
C1CN(CCC1C(=O)O)C2=C(C=C(C=N2)C(F)(F)F)Cl
InChI
InChI=1S/C12H12ClF3N2O2/c13-9-5-8(12(14,15)16)6-17-10(9)18-3-1-7(2-4-18)11(19)20/h5-7H,1-4H2,(H,19,20)
InChIKey
GBLCZMUANRHJIZ-UHFFFAOYSA-N
Compound name
1-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]piperidine-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

308.05392 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 309.06120 163.3
[M+Na]+ 331.04314 171.3
[M-H]- 307.04664 161.7
[M+NH4]+ 326.08774 175.4
[M+K]+ 347.01708 165.7
[M+H-H2O]+ 291.05118 153.3
[M+HCOO]- 353.05212 170.0
[M+CH3COO]- 367.06777 199.1
[M+Na-2H]- 329.02859 164.3
[M]+ 308.05337 157.4
[M]- 308.05447 157.4
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