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 194.1
[M+Na]+ 395.07845 200.5
[M-H]- 371.08195 196.5
[M+NH4]+ 390.12305 201.7
[M+K]+ 411.05239 191.6
[M+H-H2O]+ 355.08649 183.2
[M+HCOO]- 417.08743 204.3
[M+CH3COO]- 431.10308 220.8
[M+Na-2H]- 393.06390 191.7
[M]+ 372.08868 186.5
[M]- 372.08978 186.5
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.