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]+ 409.95860 189.3
[M+Na]+ 431.94054 199.7
[M-H]- 407.94404 196.6
[M+NH4]+ 426.98514 201.3
[M+K]+ 447.91448 190.5
[M+H-H2O]+ 391.94858 183.2
[M+HCOO]- 453.94952 191.0
[M+CH3COO]- 467.96517 198.5
[M+Na-2H]- 429.92599 185.1
[M]+ 408.95077 192.5
[M]- 408.95187 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.