CID 2777788

406476-31-1

Structural Information

Molecular Formula
C12H13F3N2O2
SMILES
C1CN(CCC1C(=O)O)C2=NC=C(C=C2)C(F)(F)F
InChI
InChI=1S/C12H13F3N2O2/c13-12(14,15)9-1-2-10(16-7-9)17-5-3-8(4-6-17)11(18)19/h1-2,7-8H,3-6H2,(H,18,19)
InChIKey
KNDSIDUPVUCATQ-UHFFFAOYSA-N
Compound name
1-[5-(trifluoromethyl)-2-pyridinyl]piperidine-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

3
References

117
Patents

274.09293 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 275.100206 159.3
[M+Na]+ 297.082148 165.7
[M-H]- 273.085654 157.5
[M+NH4]+ 292.126753 171.6
[M+K]+ 313.056088 161.7
[M+H-H2O]+ 257.090190 148.6
[M+HCOO]- 319.091131 170.6
[M+CH3COO]- 333.106781 194.2
[M+Na-2H]- 295.067596 161.3
[M]+ 274.09238142 150.8
[M]- 274.09347858 150.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe