CID 6478088

5-[(4-chloro-3-nitrophenyl)methylene]-3-[(phenylsulfonyl)amino]-2-thioxo-1,3-thiazolidin-4-one

Structural Information

Molecular Formula
C16H10ClN3O5S3
SMILES
C1=CC=C(C=C1)S(=O)(=O)NN2C(=O)/C(=C\C3=CC(=C(C=C3)Cl)[N+](=O)[O-])/SC2=S
InChI
InChI=1S/C16H10ClN3O5S3/c17-12-7-6-10(8-13(12)20(22)23)9-14-15(21)19(16(26)27-14)18-28(24,25)11-4-2-1-3-5-11/h1-9,18H/b14-9+
InChIKey
NNDOPGIKQRTHJN-NTEUORMPSA-N
Compound name
N-[(5E)-5-[(4-chloro-3-nitrophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzenesulfonamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

454.9471 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 455.95438 202.1
[M+Na]+ 477.93632 208.1
[M-H]- 453.93982 209.1
[M+NH4]+ 472.98092 210.6
[M+K]+ 493.91026 194.4
[M+H-H2O]+ 437.94436 200.0
[M+HCOO]- 499.94530 204.4
[M+CH3COO]- 513.96095 216.9
[M+Na-2H]- 475.92177 204.3
[M]+ 454.94655 200.4
[M]- 454.94765 200.4
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.