CID 569520

6-methyl-2-[(2-oxo-2-phenylethyl)sulfanyl]-4-(trifluoromethyl)pyridine-3-carbonitrile

Structural Information

Molecular Formula
C16H11F3N2OS
SMILES
CC1=CC(=C(C(=N1)SCC(=O)C2=CC=CC=C2)C#N)C(F)(F)F
InChI
InChI=1S/C16H11F3N2OS/c1-10-7-13(16(17,18)19)12(8-20)15(21-10)23-9-14(22)11-5-3-2-4-6-11/h2-7H,9H2,1H3
InChIKey
MWPCBJICDKVVBM-UHFFFAOYSA-N
Compound name
6-methyl-2-phenacylsulfanyl-4-(trifluoromethyl)pyridine-3-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

0
Patents

336.0544 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 337.06168 173.2
[M+Na]+ 359.04362 183.8
[M+NH4]+ 354.08822 175.3
[M+K]+ 375.01756 172.7
[M-H]- 335.04712 164.7
[M+Na-2H]- 357.02907 175.8
[M]+ 336.05385 171.9
[M]- 336.05495 171.9
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

No patent data available for this compound.