CID 2838742

117509-71-4

Structural Information

Molecular Formula
C16H16N2OS
SMILES
CC1=C(C(C(=C(N1)SC)C#N)C2=CC=CC=C2)C(=O)C
InChI
InChI=1S/C16H16N2OS/c1-10-14(11(2)19)15(12-7-5-4-6-8-12)13(9-17)16(18-10)20-3/h4-8,15,18H,1-3H3
InChIKey
JFSDHMISHAZGDL-UHFFFAOYSA-N
Compound name
5-acetyl-6-methyl-2-methylsulfanyl-4-phenyl-1,4-dihydropyridine-3-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

9
References

0
Patents

284.09833 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 285.10561 169.6
[M+Na]+ 307.08755 179.9
[M-H]- 283.09105 173.4
[M+NH4]+ 302.13215 182.9
[M+K]+ 323.06149 173.6
[M+H-H2O]+ 267.09559 156.0
[M+HCOO]- 329.09653 180.3
[M+CH3COO]- 343.11218 210.2
[M+Na-2H]- 305.07300 168.2
[M]+ 284.09778 165.3
[M]- 284.09888 165.3
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.