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 180.8
[M+Na]+ 351.08862 189.2
[M-H]- 327.09212 182.2
[M+NH4]+ 346.13322 190.0
[M+K]+ 367.06256 183.6
[M+H-H2O]+ 311.09666 165.8
[M+HCOO]- 373.09760 189.7
[M+CH3COO]- 387.11325 218.8
[M+Na-2H]- 349.07407 178.0
[M]+ 328.09885 175.0
[M]- 328.09995 175.0
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.