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]+ 285.105606 169.6
[M+Na]+ 307.087548 179.9
[M-H]- 283.091054 173.4
[M+NH4]+ 302.132153 182.9
[M+K]+ 323.061488 173.6
[M+H-H2O]+ 267.095590 156.0
[M+HCOO]- 329.096531 180.3
[M+CH3COO]- 343.112181 210.2
[M+Na-2H]- 305.072996 168.2
[M]+ 284.09778142 165.3
[M]- 284.09887858 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.