CID 139594118

Fluopicolid m-13

Structural Information

Molecular Formula

C₇H₃ClF₃NO₃

SMILES

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

InChI

InChI=1S/C7H3ClF3NO3/c8-3-4(6(14)15)12-1-2(5(3)13)7(9,10)11/h1H,(H,12,13)(H,14,15)

InChIKey

ABHKFLSCGAXYQQ-UHFFFAOYSA-N

Compound name

3-chloro-4-oxo-5-(trifluoromethyl)-1H-pyridine-2-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

4
Annotation Hits: 0
References: 0
Patents: 240.97536 Da
Monoisotopic Mass: 1.6
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]+	241.982636	137.8
[M+Na]+	263.964578	149.5
[M-H]-	239.968084	134.8
[M+NH4]+	259.009183	154.1
[M+K]+	279.938518	144.4
[M+H-H2O]+	223.972620	131.2
[M+HCOO]-	285.973561	149.6
[M+CH3COO]-	299.989211	183.4
[M+Na-2H]-	261.950026	141.7
[M]+	240.97481142	135.2
[M]-	240.97590858	135.2

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.