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 187.7
[M+Na]+ 384.05442 197.6
[M-H]- 360.05792 191.0
[M+NH4]+ 379.09902 198.3
[M+K]+ 400.02836 190.3
[M+H-H2O]+ 344.06246 174.8
[M+HCOO]- 406.06340 193.7
[M+CH3COO]- 420.07905 223.3
[M+Na-2H]- 382.03987 183.6
[M]+ 361.06465 184.4
[M]- 361.06575 184.4
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.