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)pyridin-2-yl]piperidine-4-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 3
References: 114
Patents: 274.09293 Da
Monoisotopic Mass: 2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	275.10021	159.3
[M+Na]+	297.08215	165.7
[M-H]-	273.08565	157.5
[M+NH4]+	292.12675	171.6
[M+K]+	313.05609	161.7
[M+H-H2O]+	257.09019	148.6
[M+HCOO]-	319.09113	170.6
[M+CH3COO]-	333.10678	194.2
[M+Na-2H]-	295.06760	161.3
[M]+	274.09238	150.8
[M]-	274.09348	150.8

Literature stripe

literature stripe

Patent stripe

patents stripe