CID 100975560

In-ky374

Structural Information

Molecular Formula

C₇H₅F₃N₂O₄S

SMILES

C1=CC(=NC(=C1C(=O)O)S(=O)(=O)N)C(F)(F)F

InChI

InChI=1S/C7H5F3N2O4S/c8-7(9,10)4-2-1-3(6(13)14)5(12-4)17(11,15)16/h1-2H,(H,13,14)(H2,11,15,16)

InChIKey

DAVRJBBJOCJKTG-UHFFFAOYSA-N

Compound name

2-sulfamoyl-6-(trifluoromethyl)pyridine-3-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 0
References: 0
Patents: 269.99222 Da
Monoisotopic Mass: 0.2
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]+	270.99950	155.3
[M+Na]+	292.98144	160.9
[M+NH4]+	288.02604	157.7
[M+K]+	308.95538	158.3
[M-H]-	268.98494	148.9
[M+Na-2H]-	290.96689	156.1
[M]+	269.99167	154.1
[M]-	269.99277	154.1

Literature stripe

literature stripe

Patent stripe

patents stripe