CID 1523937

Akos003621540

Structural Information

Molecular Formula
C17H11Cl2NO4S2
SMILES
C1=CC(=C(C=C1Cl)C2=CC=C(O2)/C=C/3\C(=O)N(C(=S)S3)CCC(=O)O)Cl
InChI
InChI=1S/C17H11Cl2NO4S2/c18-9-1-3-12(19)11(7-9)13-4-2-10(24-13)8-14-16(23)20(17(25)26-14)6-5-15(21)22/h1-4,7-8H,5-6H2,(H,21,22)/b14-8+
InChIKey
GEGZJEMAKPWCJQ-RIYZIHGNSA-N
Compound name
3-[(5E)-5-[[5-(2,5-dichlorophenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

2
Patents

426.95065 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 427.95793 196.9
[M+Na]+ 449.93987 207.8
[M-H]- 425.94337 205.9
[M+NH4]+ 444.98447 210.1
[M+K]+ 465.91381 200.7
[M+H-H2O]+ 409.94791 193.7
[M+HCOO]- 471.94885 197.9
[M+CH3COO]- 485.96450 206.7
[M+Na-2H]- 447.92532 189.2
[M]+ 426.95010 203.7
[M]- 426.95120 203.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe