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 175.5
[M+Na]+ 359.04362 186.2
[M-H]- 335.04712 176.5
[M+NH4]+ 354.08822 186.9
[M+K]+ 375.01756 180.0
[M+H-H2O]+ 319.05166 158.7
[M+HCOO]- 381.05260 184.5
[M+CH3COO]- 395.06825 218.0
[M+Na-2H]- 357.02907 174.9
[M]+ 336.05385 169.9
[M]- 336.05495 169.9
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.