CID 135770394

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

Structural Information

Molecular Formula
C15H13N3O3S
SMILES
CC1=NC(=S)C(=C[NH-])C([C+]1C(=O)C)C2=CC(=CC=C2)[N+](=O)[O-]
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/h3-7,14H,1-2H3,(H-,16,22)
InChIKey
MQQYKDKIULXKOQ-UHFFFAOYSA-N
Compound name
[5-acetyl-6-methyl-4-(3-nitrophenyl)-2-sulfanylidene-4H-pyridin-5-ylium-3-ylidene]methylazanide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

315.06775 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 316.07503 171.8
[M+Na]+ 338.05697 185.2
[M+NH4]+ 333.10157 178.6
[M+K]+ 354.03091 181.4
[M-H]- 314.06047 177.2
[M+Na-2H]- 336.04242 176.4
[M]+ 315.06720 175.3
[M]- 315.06830 175.3
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.