CID 12140227

2-chloro-5-(trifluoromethyl)nicotinic acid

Structural Information

Molecular Formula

C₇H₃ClF₃NO₂

SMILES

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

InChI

InChI=1S/C7H3ClF3NO2/c8-5-4(6(13)14)1-3(2-12-5)7(9,10)11/h1-2H,(H,13,14)

InChIKey

RMSKYTKOFDQVEL-UHFFFAOYSA-N

Compound name

2-chloro-5-(trifluoromethyl)pyridine-3-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 284
Patents: 224.98044 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]+	225.987716	135.9
[M+Na]+	247.969658	147.0
[M-H]-	223.973164	133.8
[M+NH4]+	243.014263	153.3
[M+K]+	263.943598	142.6
[M+H-H2O]+	207.977700	128.7
[M+HCOO]-	269.978641	148.7
[M+CH3COO]-	283.994291	183.4
[M+Na-2H]-	245.955106	140.9
[M]+	224.97989142	134.0
[M]-	224.98098858	134.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe