CID 2782836

675602-91-2

Structural Information

Molecular Formula

C₆H₂F₃NO₂

SMILES

C1=C(C(=C(C(=N1)F)F)C(=O)O)F

InChI

InChI=1S/C6H2F3NO2/c7-2-1-10-5(9)4(8)3(2)6(11)12/h1H,(H,11,12)

InChIKey

UKLNELOJJKZMLJ-UHFFFAOYSA-N

Compound name

2,3,5-trifluoropyridine-4-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 2
Patents: 177.00377 Da
Monoisotopic Mass: 1.0
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]+	178.01105	126.5
[M+Na]+	199.99299	137.7
[M-H]-	175.99649	124.7
[M+NH4]+	195.03759	145.1
[M+K]+	215.96693	135.1
[M+H-H2O]+	160.00103	118.4
[M+HCOO]-	222.00197	145.7
[M+CH3COO]-	236.01762	178.0
[M+Na-2H]-	197.97844	130.9
[M]+	177.00322	123.2
[M]-	177.00432	123.2

Literature stripe

literature stripe

Patent stripe

patents stripe