CID 4962140

2-[(difluoromethyl)thio]nicotinic acid

Structural Information

Molecular Formula

C₇H₅F₂NO₂S

SMILES

C1=CC(=C(N=C1)SC(F)F)C(=O)O

InChI

InChI=1S/C7H5F2NO2S/c8-7(9)13-5-4(6(11)12)2-1-3-10-5/h1-3,7H,(H,11,12)

InChIKey

LUIBZYAYEDRJQB-UHFFFAOYSA-N

Compound name

2-(difluoromethylsulfanyl)pyridine-3-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 205.0009 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]+	206.00818	135.5
[M+Na]+	227.99012	144.0
[M-H]-	203.99362	134.3
[M+NH4]+	223.03472	152.9
[M+K]+	243.96406	141.0
[M+H-H2O]+	187.99816	127.7
[M+HCOO]-	249.99910	149.1
[M+CH3COO]-	264.01475	180.6
[M+Na-2H]-	225.97557	137.0
[M]+	205.00035	134.6
[M]-	205.00145	134.6

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe