CID 91980151

Dtxsid80108316

Structural Information

Molecular Formula

C₇H₆F₃NOS

SMILES

COC1=NC=CC(=C1S)C(F)(F)F

InChI

InChI=1S/C7H6F3NOS/c1-12-6-5(13)4(2-3-11-6)7(8,9)10/h2-3,13H,1H3

InChIKey

RFZHQNCUSNUZAL-UHFFFAOYSA-N

Compound name

2-methoxy-4-(trifluoromethyl)pyridine-3-thiol

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 1
Patents: 209.01222 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]+	210.01950	145.3
[M+Na]+	232.00144	154.9
[M+NH4]+	227.04604	151.4
[M+K]+	247.97538	148.2
[M-H]-	208.00494	142.3
[M+Na-2H]-	229.98689	149.1
[M]+	209.01167	146.1
[M]-	209.01277	146.1

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe