CID 72214132

1256835-86-5

Structural Information

Molecular Formula

C₈H₆F₃NO₂

SMILES

C1=C(C=NC=C1C(=O)O)CC(F)(F)F

InChI

InChI=1S/C8H6F3NO2/c9-8(10,11)2-5-1-6(7(13)14)4-12-3-5/h1,3-4H,2H2,(H,13,14)

InChIKey

UKLBTCYKDPDLBK-UHFFFAOYSA-N

Compound name

5-(2,2,2-trifluoroethyl)pyridine-3-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 205.03506 Da
Monoisotopic Mass: 1.8
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]+	206.04234	137.3
[M+Na]+	228.02428	146.3
[M-H]-	204.02778	134.8
[M+NH4]+	223.06888	154.3
[M+K]+	243.99822	143.6
[M+H-H2O]+	188.03232	129.0
[M+HCOO]-	250.03326	154.3
[M+CH3COO]-	264.04891	181.3
[M+Na-2H]-	226.00973	142.6
[M]+	205.03451	133.3
[M]-	205.03561	133.3

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe