CID 508163

6-(5-[(5-{3,4-dichlorophenyl}furan-2-yl)methylene]-4-oxo-2-thionothiazolidin-3-yl)hexanoic acid

Structural Information

Molecular Formula
C26H21Cl2NO4S2
SMILES
C1=CC(=CC=C1CCCCCC(=O)O)N2C(=O)C(=CC3=CC=C(O3)C4=CC(=C(C=C4)Cl)Cl)SC2=S
InChI
InChI=1S/C26H21Cl2NO4S2/c27-20-12-8-17(14-21(20)28)22-13-11-19(33-22)15-23-25(32)29(26(34)35-23)18-9-6-16(7-10-18)4-2-1-3-5-24(30)31/h6-15H,1-5H2,(H,30,31)
InChIKey
VMGBRRRTLRPTSH-UHFFFAOYSA-N
Compound name
6-[4-[5-[[5-(3,4-dichlorophenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]phenyl]hexanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

545.02893 Da
Monoisotopic Mass

7.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 546.03621 229.5
[M+Na]+ 568.01815 238.7
[M-H]- 544.02165 240.8
[M+NH4]+ 563.06275 237.8
[M+K]+ 583.99209 230.2
[M+H-H2O]+ 528.02619 224.6
[M+HCOO]- 590.02713 229.3
[M+CH3COO]- 604.04278 236.9
[M+Na-2H]- 566.00360 219.5
[M]+ 545.02838 237.7
[M]- 545.02948 237.7
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.