CID 508111

Schembl6790987

Structural Information

Molecular Formula
C23H13NO5S2
SMILES
C1=CC=C2C(=C1)C=C(O2)C3=CC=C(O3)C=C4C(=O)N(C(=S)S4)C5=CC=C(C=C5)C(=O)O
InChI
InChI=1S/C23H13NO5S2/c25-21-20(31-23(30)24(21)15-7-5-13(6-8-15)22(26)27)12-16-9-10-18(28-16)19-11-14-3-1-2-4-17(14)29-19/h1-12H,(H,26,27)
InChIKey
FXBAZEDVRCUTAU-UHFFFAOYSA-N
Compound name
4-[5-[[5-(1-benzofuran-2-yl)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

7
Patents

447.02353 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 448.03081 205.4
[M+Na]+ 470.01275 217.6
[M-H]- 446.01625 220.5
[M+NH4]+ 465.05735 217.9
[M+K]+ 485.98669 213.5
[M+H-H2O]+ 430.02079 203.1
[M+HCOO]- 492.02173 217.8
[M+CH3COO]- 506.03738 216.7
[M+Na-2H]- 467.99820 199.8
[M]+ 447.02298 212.9
[M]- 447.02408 212.9
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