CID 5900484

68711-00-2

Structural Information

Molecular Formula
C16H10N4O4S2
SMILES
C1=CC=C(C(=C1)/C=C\2/C(=O)N(C(=S)S2)NC(=O)C3=CC=NC=C3)[N+](=O)[O-]
InChI
InChI=1S/C16H10N4O4S2/c21-14(10-5-7-17-8-6-10)18-19-15(22)13(26-16(19)25)9-11-3-1-2-4-12(11)20(23)24/h1-9H,(H,18,21)/b13-9-
InChIKey
RDKBZFRIVIRXOW-LCYFTJDESA-N
Compound name
N-[(5Z)-5-[(2-nitrophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]pyridine-4-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

386.01434 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 387.021616 185.2
[M+Na]+ 409.003558 191.1
[M-H]- 385.007064 192.2
[M+NH4]+ 404.048163 194.7
[M+K]+ 424.977498 179.6
[M+H-H2O]+ 369.011600 181.0
[M+HCOO]- 431.012541 196.9
[M+CH3COO]- 445.028191 208.8
[M+Na-2H]- 406.989006 186.0
[M]+ 386.01379142 182.1
[M]- 386.01488858 182.1
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.