CID 2841228

117491-01-7

Structural Information

Molecular Formula
C16H15ClN2OS
SMILES
CC1=C(C(C(=C(N1)SC)C#N)C2=CC=C(C=C2)Cl)C(=O)C
InChI
InChI=1S/C16H15ClN2OS/c1-9-14(10(2)20)15(11-4-6-12(17)7-5-11)13(8-18)16(19-9)21-3/h4-7,15,19H,1-3H3
InChIKey
ROFRUSCQSUWSMA-UHFFFAOYSA-N
Compound name
5-acetyl-4-(4-chlorophenyl)-6-methyl-2-methylsulfanyl-1,4-dihydropyridine-3-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

0
Patents

318.05936 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 319.066636 174.4
[M+Na]+ 341.048578 186.1
[M-H]- 317.052084 178.5
[M+NH4]+ 336.093183 187.6
[M+K]+ 357.022518 178.5
[M+H-H2O]+ 301.056620 161.9
[M+HCOO]- 363.057561 181.1
[M+CH3COO]- 377.073211 214.5
[M+Na-2H]- 339.034026 172.2
[M]+ 318.05881142 172.3
[M]- 318.05990858 172.3
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.