CID 2862252

Brn 5638503

Structural Information

Molecular Formula
C17H16N4O4S
SMILES
CC1=C(C(C(=C(N1)SCC(=O)N)C#N)C2=CC(=CC=C2)[N+](=O)[O-])C(=O)C
InChI
InChI=1S/C17H16N4O4S/c1-9-15(10(2)22)16(11-4-3-5-12(6-11)21(24)25)13(7-18)17(20-9)26-8-14(19)23/h3-6,16,20H,8H2,1-2H3,(H2,19,23)
InChIKey
SEPAGIBJDRPENU-UHFFFAOYSA-N
Compound name
2-[[5-acetyl-3-cyano-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridin-2-yl]sulfanyl]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

0
Patents

372.08923 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 373.09651 177.9
[M+Na]+ 395.07845 188.0
[M+NH4]+ 390.12305 179.6
[M+K]+ 411.05239 181.4
[M-H]- 371.08195 173.6
[M+Na-2H]- 393.06390 179.3
[M]+ 372.08868 177.3
[M]- 372.08978 177.3
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.