CID 1731058

Chembl4286832

Structural Information

Molecular Formula
C18H14N2O5S2
SMILES
CCOC1=CC(=CC(=C1O)[N+](=O)[O-])/C=C\2/C(=O)N(C(=S)S2)C3=CC=CC=C3
InChI
InChI=1S/C18H14N2O5S2/c1-2-25-14-9-11(8-13(16(14)21)20(23)24)10-15-17(22)19(18(26)27-15)12-6-4-3-5-7-12/h3-10,21H,2H2,1H3/b15-10-
InChIKey
LTLFPXYAISHPAS-GDNBJRDFSA-N
Compound name
(5Z)-5-[(3-ethoxy-4-hydroxy-5-nitrophenyl)methylidene]-3-phenyl-2-sulfanylidene-1,3-thiazolidin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

402.03442 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 403.04170 191.3
[M+Na]+ 425.02364 197.9
[M-H]- 401.02714 198.5
[M+NH4]+ 420.06824 201.6
[M+K]+ 440.99758 186.2
[M+H-H2O]+ 385.03168 188.0
[M+HCOO]- 447.03262 202.1
[M+CH3COO]- 461.04827 209.9
[M+Na-2H]- 423.00909 189.8
[M]+ 402.03387 190.9
[M]- 402.03497 190.9
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.