CID 2862269

117491-13-1

Structural Information

Molecular Formula
C16H16N4O2S
SMILES
CC1=C(C(C(=C(N1)SCC(=O)N)C#N)C2=CN=CC=C2)C(=O)C
InChI
InChI=1S/C16H16N4O2S/c1-9-14(10(2)21)15(11-4-3-5-19-7-11)12(6-17)16(20-9)23-8-13(18)22/h3-5,7,15,20H,8H2,1-2H3,(H2,18,22)
InChIKey
YNFMRFXCNXZIPM-UHFFFAOYSA-N
Compound name
2-[(5-acetyl-3-cyano-6-methyl-4-pyridin-3-yl-1,4-dihydropyridin-2-yl)sulfanyl]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

8
References

0
Patents

328.0994 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 329.10668 172.3
[M+Na]+ 351.08862 182.7
[M+NH4]+ 346.13322 174.5
[M+K]+ 367.06256 173.0
[M-H]- 327.09212 166.8
[M+Na-2H]- 349.07407 174.4
[M]+ 328.09885 171.5
[M]- 328.09995 171.5
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.