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]+ 316.07503 168.8
[M+Na]+ 338.05697 174.9
[M-H]- 314.06047 172.9
[M+NH4]+ 333.10157 180.6
[M+K]+ 354.03091 163.9
[M+H-H2O]+ 298.06501 165.7
[M+HCOO]- 360.06595 183.7
[M+CH3COO]- 374.08160 200.0
[M+Na-2H]- 336.04242 169.2
[M]+ 315.06720 163.6
[M]- 315.06830 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.