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)-2-pyridinyl]oxy]benzenecarbothioamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

28
Patents

298.03876 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 299.046036 161.2
[M+Na]+ 321.027978 170.0
[M-H]- 297.031484 162.5
[M+NH4]+ 316.072583 175.0
[M+K]+ 337.001918 164.1
[M+H-H2O]+ 281.036020 150.8
[M+HCOO]- 343.036961 174.5
[M+CH3COO]- 357.052611 201.7
[M+Na-2H]- 319.013426 162.8
[M]+ 298.03821142 158.0
[M]- 298.03930858 158.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe