CID 508097

Schembl6792459

Structural Information

Molecular Formula
C17H11Cl2NO4S2
SMILES
C1=C(OC(=C1)C2=CC(=CC(=C2)Cl)Cl)C=C3C(=O)N(C(=S)S3)CCC(=O)O
InChI
InChI=1S/C17H11Cl2NO4S2/c18-10-5-9(6-11(19)7-10)13-2-1-12(24-13)8-14-16(23)20(17(25)26-14)4-3-15(21)22/h1-2,5-8H,3-4H2,(H,21,22)
InChIKey
YGZJYOBCYLYGGB-UHFFFAOYSA-N
Compound name
3-[5-[[5-(3,5-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

0
References

5
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

No literature data available for this compound.

Patent stripe

patents stripe