CID 1809420

2-chloro-5-(5-{[3-(4-chlorophenyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl}-2-furyl)benzoic acid

Structural Information

Molecular Formula
C21H11Cl2NO5S
SMILES
C1=CC(=CC=C1N2C(=O)/C(=C/C3=CC=C(O3)C4=CC(=C(C=C4)Cl)C(=O)O)/SC2=O)Cl
InChI
InChI=1S/C21H11Cl2NO5S/c22-12-2-4-13(5-3-12)24-19(25)18(30-21(24)28)10-14-6-8-17(29-14)11-1-7-16(23)15(9-11)20(26)27/h1-10H,(H,26,27)/b18-10-
InChIKey
GYLHVLGLUVSKHH-ZDLGFXPLSA-N
Compound name
2-chloro-5-[5-[(Z)-[3-(4-chlorophenyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

458.9735 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 459.98078 206.1
[M+Na]+ 481.96272 217.2
[M-H]- 457.96622 218.5
[M+NH4]+ 477.00732 217.2
[M+K]+ 497.93666 210.8
[M+H-H2O]+ 441.97076 200.6
[M+HCOO]- 503.97170 212.3
[M+CH3COO]- 517.98735 216.2
[M+Na-2H]- 479.94817 199.0
[M]+ 458.97295 213.2
[M]- 458.97405 213.2
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