CID 139596364

Dtxsid401021461

Structural Information

Molecular Formula

C₇H₄F₃NO₅S

SMILES

C1=C(C=NC(=C1S(=O)(=O)O)C(=O)O)C(F)(F)F

InChI

InChI=1S/C7H4F3NO5S/c8-7(9,10)3-1-4(17(14,15)16)5(6(12)13)11-2-3/h1-2H,(H,12,13)(H,14,15,16)

InChIKey

OBHHINQLLCUMJL-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

4
Annotation Hits: 0
References: 0
Patents: 270.97623 Da
Monoisotopic Mass: 0.3
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]+	271.983506	147.4
[M+Na]+	293.965448	157.0
[M-H]-	269.968954	143.9
[M+NH4]+	289.010053	161.2
[M+K]+	309.939388	153.6
[M+H-H2O]+	253.973490	139.5
[M+HCOO]-	315.974431	157.2
[M+CH3COO]-	329.990081	186.2
[M+Na-2H]-	291.950896	150.6
[M]+	270.97568142	145.9
[M]-	270.97677858	145.9

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.