CID 176519381

Sodium 6-methyl-4-(3-nitrophenyl)-5-acetyl-3-cyano-1,4-dihydropyridine-2-thiolate

Structural Information

Molecular Formula
C15H13N3O3S
SMILES
CC1=C(C(C(=C=N)C(=S)N1)C2=CC(=CC=C2)[N+](=O)[O-])C(=O)C
InChI
InChI=1S/C15H13N3O3S/c1-8-13(9(2)19)14(12(7-16)15(22)17-8)10-4-3-5-11(6-10)18(20)21/h3-6,14,16H,1-2H3,(H,17,22)
InChIKey
MVQKMMYINYXCOQ-UHFFFAOYSA-N
Compound name
1-[5-(iminomethylidene)-2-methyl-4-(3-nitrophenyl)-6-sulfanylidene-1,4-dihydropyridin-3-yl]ethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

315.06775 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 316.075026 168.8
[M+Na]+ 338.056968 174.9
[M-H]- 314.060474 172.9
[M+NH4]+ 333.101573 180.6
[M+K]+ 354.030908 163.9
[M+H-H2O]+ 298.065010 165.7
[M+HCOO]- 360.065951 183.7
[M+CH3COO]- 374.081601 200.0
[M+Na-2H]- 336.042416 169.2
[M]+ 315.06720142 163.6
[M]- 315.06829858 163.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.