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]+ 387.02162 185.2
[M+Na]+ 409.00356 191.1
[M-H]- 385.00706 192.2
[M+NH4]+ 404.04816 194.7
[M+K]+ 424.97750 179.6
[M+H-H2O]+ 369.01160 181.0
[M+HCOO]- 431.01254 196.9
[M+CH3COO]- 445.02819 208.8
[M+Na-2H]- 406.98901 186.0
[M]+ 386.01379 182.1
[M]- 386.01489 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.