CID 6475892

Chembl366853

Structural Information

Molecular Formula
C12H7FN2O5S2
SMILES
C1=CC(=C(C=C1[N+](=O)[O-])/C=C\2/C(=O)N(C(=S)S2)CC(=O)O)F
InChI
InChI=1S/C12H7FN2O5S2/c13-8-2-1-7(15(19)20)3-6(8)4-9-11(18)14(5-10(16)17)12(21)22-9/h1-4H,5H2,(H,16,17)/b9-4-
InChIKey
JAIOYVBFXMOSIT-WTKPLQERSA-N
Compound name
2-[(5Z)-5-[(2-fluoro-5-nitrophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

341.97803 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 342.98531 170.4
[M+Na]+ 364.96725 177.4
[M-H]- 340.97075 173.2
[M+NH4]+ 360.01185 183.0
[M+K]+ 380.94119 166.8
[M+H-H2O]+ 324.97529 167.7
[M+HCOO]- 386.97623 179.6
[M+CH3COO]- 400.99188 197.4
[M+Na-2H]- 362.95270 168.3
[M]+ 341.97748 167.8
[M]- 341.97858 167.8
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.