CID 6478139

5-[(3,4-dichlorophenyl)methylene]-3-{[(3-nitrophenyl)sulfonyl]amino}-2-thioxo-1,3-thiazolidin-4-one

Structural Information

Molecular Formula
C16H9Cl2N3O5S3
SMILES
C1=CC(=CC(=C1)S(=O)(=O)NN2C(=O)/C(=C\C3=CC(=C(C=C3)Cl)Cl)/SC2=S)[N+](=O)[O-]
InChI
InChI=1S/C16H9Cl2N3O5S3/c17-12-5-4-9(6-13(12)18)7-14-15(22)20(16(27)28-14)19-29(25,26)11-3-1-2-10(8-11)21(23)24/h1-8,19H/b14-7+
InChIKey
RRPRLJDSDXXDIJ-VGOFMYFVSA-N
Compound name
N-[(5E)-5-[(3,4-dichlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-nitrobenzenesulfonamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

488.90814 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 489.91542 207.9
[M+Na]+ 511.89736 214.0
[M-H]- 487.90086 214.8
[M+NH4]+ 506.94196 215.8
[M+K]+ 527.87130 200.6
[M+H-H2O]+ 471.90540 207.1
[M+HCOO]- 533.90634 205.5
[M+CH3COO]- 547.92199 221.9
[M+Na-2H]- 509.88281 209.0
[M]+ 488.90759 207.6
[M]- 488.90869 207.6
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.