CID 2841428

Brn 5624601

Structural Information

Molecular Formula
C17H16ClN3O2S
SMILES
CC1=C(C(C(=C(N1)SCC(=O)N)C#N)C2=CC=C(C=C2)Cl)C(=O)C
InChI
InChI=1S/C17H16ClN3O2S/c1-9-15(10(2)22)16(11-3-5-12(18)6-4-11)13(7-19)17(21-9)24-8-14(20)23/h3-6,16,21H,8H2,1-2H3,(H2,20,23)
InChIKey
HMYMQHZDDVFBBF-UHFFFAOYSA-N
Compound name
2-[[5-acetyl-4-(4-chlorophenyl)-3-cyano-6-methyl-1,4-dihydropyridin-2-yl]sulfanyl]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

0
Patents

361.0652 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 362.07248 176.6
[M+Na]+ 384.05442 188.1
[M+NH4]+ 379.09902 179.7
[M+K]+ 400.02836 177.5
[M-H]- 360.05792 172.0
[M+Na-2H]- 382.03987 178.9
[M]+ 361.06465 176.7
[M]- 361.06575 176.7
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.