CID 508154

Schembl6795449

Structural Information

Molecular Formula
C21H15NO5S2
SMILES
CC1=C(OC(=C1)C2=CC=C(O2)C=C3C(=O)N(C(=S)S3)C4=CC=C(C=C4)C(=O)O)C
InChI
InChI=1S/C21H15NO5S2/c1-11-9-17(26-12(11)2)16-8-7-15(27-16)10-18-19(23)22(21(28)29-18)14-5-3-13(4-6-14)20(24)25/h3-10H,1-2H3,(H,24,25)
InChIKey
LJYMFINBBHXVLB-UHFFFAOYSA-N
Compound name
4-[5-[[5-(4,5-dimethylfuran-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

425.03915 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 426.04643 200.7
[M+Na]+ 448.02837 212.9
[M-H]- 424.03187 215.3
[M+NH4]+ 443.07297 213.4
[M+K]+ 464.00231 208.9
[M+H-H2O]+ 408.03641 198.1
[M+HCOO]- 470.03735 213.6
[M+CH3COO]- 484.05300 212.4
[M+Na-2H]- 446.01382 192.8
[M]+ 425.03860 208.7
[M]- 425.03970 208.8
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