CID 2841228

Brn 5589612

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]+ 319.06664 174.4
[M+Na]+ 341.04858 186.1
[M-H]- 317.05208 178.5
[M+NH4]+ 336.09318 187.6
[M+K]+ 357.02252 178.5
[M+H-H2O]+ 301.05662 161.9
[M+HCOO]- 363.05756 181.1
[M+CH3COO]- 377.07321 214.5
[M+Na-2H]- 339.03403 172.2
[M]+ 318.05881 172.3
[M]- 318.05991 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.