CID 508136

4-[5-[[3-(4-carboxyphenyl)-4-oxo-2-thioxo-thiazolidin-5-ylidene]methyl]-2-furyl]benzoic acid

Structural Information

Molecular Formula
C22H13NO6S2
SMILES
C1=CC(=CC=C1C2=CC=C(O2)C=C3C(=O)N(C(=S)S3)C4=CC=C(C=C4)C(=O)O)C(=O)O
InChI
InChI=1S/C22H13NO6S2/c24-19-18(31-22(30)23(19)15-7-5-14(6-8-15)21(27)28)11-16-9-10-17(29-16)12-1-3-13(4-2-12)20(25)26/h1-11H,(H,25,26)(H,27,28)
InChIKey
PMNAHEGFJCTWES-UHFFFAOYSA-N
Compound name
4-[5-[[3-(4-carboxyphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

451.01843 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 452.02571 204.8
[M+Na]+ 474.00765 213.1
[M-H]- 450.01115 215.6
[M+NH4]+ 469.05225 213.9
[M+K]+ 489.98159 207.4
[M+H-H2O]+ 434.01569 199.7
[M+HCOO]- 496.01663 213.3
[M+CH3COO]- 510.03228 213.6
[M+Na-2H]- 471.99310 197.9
[M]+ 451.01788 208.0
[M]- 451.01898 208.0
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.