CID 2777785

175277-02-8

Structural Information

Molecular Formula

C₁₃H₉F₃N₂OS

SMILES

C1=CC(=CC=C1C(=S)N)OC2=NC=C(C=C2)C(F)(F)F

InChI

InChI=1S/C13H9F3N2OS/c14-13(15,16)9-3-6-11(18-7-9)19-10-4-1-8(2-5-10)12(17)20/h1-7H,(H2,17,20)

InChIKey

FGJWEIQVLMFFOC-UHFFFAOYSA-N

Compound name

4-[5-(trifluoromethyl)pyridin-2-yl]oxybenzenecarbothioamide

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 2
References: 24
Patents: 298.03876 Da
Monoisotopic Mass: 2.4
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]+	299.04604	163.3
[M+Na]+	321.02798	172.7
[M+NH4]+	316.07258	168.6
[M+K]+	337.00192	165.7
[M-H]-	297.03148	162.2
[M+Na-2H]-	319.01343	168.8
[M]+	298.03821	164.5
[M]-	298.03931	164.5

Literature stripe

literature stripe

Patent stripe

patents stripe