CID 508145

Schembl6785177

Structural Information

Molecular Formula
C23H15NO5S2
SMILES
CC(=O)C1=CC=C(C=C1)C2=CC=C(O2)C=C3C(=O)N(C(=S)S3)C4=CC=C(C=C4)C(=O)O
InChI
InChI=1S/C23H15NO5S2/c1-13(25)14-2-4-15(5-3-14)19-11-10-18(29-19)12-20-21(26)24(23(30)31-20)17-8-6-16(7-9-17)22(27)28/h2-12H,1H3,(H,27,28)
InChIKey
YKHUGEVZKMGXMM-UHFFFAOYSA-N
Compound name
4-[5-[[5-(4-acetylphenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

6
Patents

449.03915 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 450.04643 206.6
[M+Na]+ 472.02837 215.4
[M-H]- 448.03187 218.6
[M+NH4]+ 467.07297 216.6
[M+K]+ 488.00231 209.5
[M+H-H2O]+ 432.03641 201.1
[M+HCOO]- 494.03735 216.1
[M+CH3COO]- 508.05300 215.8
[M+Na-2H]- 470.01382 198.9
[M]+ 449.03860 210.5
[M]- 449.03970 210.5
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

patents stripe