CID 737460

3-chloro-5-(trifluoromethyl)pyridine-2-thiol

Structural Information

Molecular Formula

C₆H₃ClF₃NS

SMILES

C1=C(C(=S)NC=C1C(F)(F)F)Cl

InChI

InChI=1S/C6H3ClF3NS/c7-4-1-3(6(8,9)10)2-11-5(4)12/h1-2H,(H,11,12)

InChIKey

TZCNTBWWNBGRFJ-UHFFFAOYSA-N

Compound name

3-chloro-5-(trifluoromethyl)-1H-pyridine-2-thione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 53
Patents: 212.96268 Da
Monoisotopic Mass: 2.1
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]+	213.96996	140.2
[M+Na]+	235.95190	150.5
[M+NH4]+	230.99650	146.5
[M+K]+	251.92584	143.2
[M-H]-	211.95540	137.0
[M+Na-2H]-	233.93735	144.2
[M]+	212.96213	141.2
[M]-	212.96323	141.2

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe