CID 508146

Schembl6790878

Structural Information

Molecular Formula
C24H19NO4S2
SMILES
CCCC1=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/C24H19NO4S2/c1-2-3-15-4-6-16(7-5-15)20-13-12-19(29-20)14-21-22(26)25(24(30)31-21)18-10-8-17(9-11-18)23(27)28/h4-14H,2-3H2,1H3,(H,27,28)
InChIKey
ZGTKCTKFZYMTFE-UHFFFAOYSA-N
Compound name
4-[4-oxo-5-[[5-(4-propylphenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

6
Patents

449.07556 Da
Monoisotopic Mass

6.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 450.08284 207.9
[M+Na]+ 472.06478 216.9
[M-H]- 448.06828 219.7
[M+NH4]+ 467.10938 218.4
[M+K]+ 488.03872 210.1
[M+H-H2O]+ 432.07282 202.1
[M+HCOO]- 494.07376 217.9
[M+CH3COO]- 508.08941 217.1
[M+Na-2H]- 470.05023 200.2
[M]+ 449.07501 211.9
[M]- 449.07611 211.9
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