CID 508162

3-(5-[(5-{3,4-dichlorophenyl}furan-2-yl)methylene]-4-oxo-2-thionothiazolidin-3-yl)propionic acid

Structural Information

Molecular Formula
C23H15Cl2NO4S2
SMILES
C1=CC(=CC=C1CCC(=O)O)N2C(=O)C(=CC3=CC=C(O3)C4=CC(=C(C=C4)Cl)Cl)SC2=S
InChI
InChI=1S/C23H15Cl2NO4S2/c24-17-8-4-14(11-18(17)25)19-9-7-16(30-19)12-20-22(29)26(23(31)32-20)15-5-1-13(2-6-15)3-10-21(27)28/h1-2,4-9,11-12H,3,10H2,(H,27,28)
InChIKey
HQXLCCXYQVBPSM-UHFFFAOYSA-N
Compound name
3-[4-[5-[[5-(3,4-dichlorophenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]phenyl]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

502.98196 Da
Monoisotopic Mass

6.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 503.98924 217.7
[M+Na]+ 525.97118 228.3
[M-H]- 501.97468 229.6
[M+NH4]+ 521.01578 227.7
[M+K]+ 541.94512 220.4
[M+H-H2O]+ 485.97922 213.4
[M+HCOO]- 547.98016 218.5
[M+CH3COO]- 561.99581 226.3
[M+Na-2H]- 523.95663 208.9
[M]+ 502.98141 225.0
[M]- 502.98251 225.0
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

No patent data available for this compound.