CID 1576619

N-[5-(2,4-dichloro-benzylidene)-4-oxo-2-thioxo-thiazolidin-3-yl]-nicotinamide

Structural Information

Molecular Formula
C16H9Cl2N3O2S2
SMILES
C1=CC(=CN=C1)C(=O)NN2C(=O)/C(=C/C3=C(C=C(C=C3)Cl)Cl)/SC2=S
InChI
InChI=1S/C16H9Cl2N3O2S2/c17-11-4-3-9(12(18)7-11)6-13-15(23)21(16(24)25-13)20-14(22)10-2-1-5-19-8-10/h1-8H,(H,20,22)/b13-6-
InChIKey
TZWWNLUOUARQEO-MLPAPPSSSA-N
Compound name
N-[(5Z)-5-[(2,4-dichlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]pyridine-3-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

408.95132 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 409.958596 189.3
[M+Na]+ 431.940538 199.7
[M-H]- 407.944044 196.6
[M+NH4]+ 426.985143 201.3
[M+K]+ 447.914478 190.5
[M+H-H2O]+ 391.948580 183.2
[M+HCOO]- 453.949521 191.0
[M+CH3COO]- 467.965171 198.5
[M+Na-2H]- 429.925986 185.1
[M]+ 408.95077142 192.5
[M]- 408.95186858 192.5
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.