CID 49871142

1221172-04-8

Structural Information

Molecular Formula

C₇H₃ClF₃NO₃

SMILES

C1=CC(=NC(=C1C(=O)O)Cl)OC(F)(F)F

InChI

InChI=1S/C7H3ClF3NO3/c8-5-3(6(13)14)1-2-4(12-5)15-7(9,10)11/h1-2H,(H,13,14)

InChIKey

PKESEAIWVBVHEB-UHFFFAOYSA-N

Compound name

2-chloro-6-(trifluoromethoxy)pyridine-3-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 6
Patents: 240.97536 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]+	241.982636	138.6
[M+Na]+	263.964578	149.5
[M-H]-	239.968084	136.4
[M+NH4]+	259.009183	155.2
[M+K]+	279.938518	145.7
[M+H-H2O]+	223.972620	131.2
[M+HCOO]-	285.973561	151.6
[M+CH3COO]-	299.989211	185.4
[M+Na-2H]-	261.950026	143.6
[M]+	240.97481142	138.1
[M]-	240.97590858	138.1

Literature stripe

literature stripe

Patent stripe

patents stripe