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]+ 329.106676 180.8
[M+Na]+ 351.088618 189.2
[M-H]- 327.092124 182.2
[M+NH4]+ 346.133223 190.0
[M+K]+ 367.062558 183.6
[M+H-H2O]+ 311.096660 165.8
[M+HCOO]- 373.097601 189.7
[M+CH3COO]- 387.113251 218.8
[M+Na-2H]- 349.074066 178.0
[M]+ 328.09885142 175.0
[M]- 328.09994858 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.