CID 76963351

1384870-13-6

Structural Information

Molecular Formula

C₈H₆F₃NO₃S

SMILES

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

InChI

InChI=1S/C8H6F3NO3S/c1-16(15)5-2-4(8(9,10)11)3-12-6(5)7(13)14/h2-3H,1H3,(H,13,14)

InChIKey

RQFCURAIFZONFT-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 0
References: 0
Patents: 253.00204 Da
Monoisotopic Mass: 0.7
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]+	254.00932	154.4
[M+Na]+	275.99126	161.7
[M+NH4]+	271.03586	158.1
[M+K]+	291.96520	157.4
[M-H]-	251.99476	149.0
[M+Na-2H]-	273.97671	155.8
[M]+	253.00149	153.8
[M]-	253.00259	153.8

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.