CID 156082

5-trifluoropentoxypicolinic acid

Structural Information

Molecular Formula

C₁₁H₁₂F₃NO₃

SMILES

C1=CC(=NC=C1OCCCCC(F)(F)F)C(=O)O

InChI

InChI=1S/C11H12F3NO3/c12-11(13,14)5-1-2-6-18-8-3-4-9(10(16)17)15-7-8/h3-4,7H,1-2,5-6H2,(H,16,17)

InChIKey

OMYLZYZQGXVCJW-UHFFFAOYSA-N

Compound name

5-(5,5,5-trifluoropentoxy)pyridine-2-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 8
Patents: 263.07693 Da
Monoisotopic Mass: 2.9
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]+	264.08421	154.4
[M+Na]+	286.06615	162.0
[M-H]-	262.06965	151.2
[M+NH4]+	281.11075	169.0
[M+K]+	302.04009	159.1
[M+H-H2O]+	246.07419	145.2
[M+HCOO]-	308.07513	170.6
[M+CH3COO]-	322.09078	192.4
[M+Na-2H]-	284.05160	158.2
[M]+	263.07638	152.9
[M]-	263.07748	152.9

Literature stripe

literature stripe

Patent stripe

patents stripe