CID 135537309

2-chloro-5-(5-{2-[(4-chloro-3-nitro-benzylidene)-hydrazono]-4-oxo-thiazolidin-5-ylidenemethyl}-furan-2-yl)-benzoic acid

Structural Information

Molecular Formula
C22H12Cl2N4O6S
SMILES
C1=CC(=C(C=C1/C=N/N=C/2\NC(=O)/C(=C\C3=CC=C(O3)C4=CC(=C(C=C4)Cl)C(=O)O)/S2)[N+](=O)[O-])Cl
InChI
InChI=1S/C22H12Cl2N4O6S/c23-15-5-2-12(8-14(15)21(30)31)18-6-3-13(34-18)9-19-20(29)26-22(35-19)27-25-10-11-1-4-16(24)17(7-11)28(32)33/h1-10H,(H,30,31)(H,26,27,29)/b19-9+,25-10+
InChIKey
SYFKNEUQVICNMK-UTKOBFNXSA-N
Compound name
2-chloro-5-[5-[(E)-[(2E)-2-[(E)-(4-chloro-3-nitrophenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

529.9855 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 530.99278 228.2
[M+Na]+ 552.97472 233.5
[M-H]- 528.97822 240.4
[M+NH4]+ 548.01932 234.3
[M+K]+ 568.94866 223.4
[M+H-H2O]+ 512.98276 225.3
[M+HCOO]- 574.98370 237.4
[M+CH3COO]- 588.99935 235.1
[M+Na-2H]- 550.96017 225.4
[M]+ 529.98495 231.3
[M]- 529.98605 231.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.