CID 508108

3-thiazolidinepropanoic acid, 4-oxo-5-[[5-(phenylethynyl)-2-furanyl]methylene]-2-thioxo-

Structural Information

Molecular Formula
C19H13NO4S2
SMILES
C1=CC=C(C=C1)C#CC2=CC=C(O2)C=C3C(=O)N(C(=S)S3)CCC(=O)O
InChI
InChI=1S/C19H13NO4S2/c21-17(22)10-11-20-18(23)16(26-19(20)25)12-15-9-8-14(24-15)7-6-13-4-2-1-3-5-13/h1-5,8-9,12H,10-11H2,(H,21,22)
InChIKey
HAUJKFHWMSFCMD-UHFFFAOYSA-N
Compound name
3-[4-oxo-5-[[5-(2-phenylethynyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

383.0286 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 384.03588 200.8
[M+Na]+ 406.01782 212.5
[M-H]- 382.02132 207.1
[M+NH4]+ 401.06242 212.5
[M+K]+ 421.99176 205.0
[M+H-H2O]+ 366.02586 189.2
[M+HCOO]- 428.02680 205.9
[M+CH3COO]- 442.04245 208.7
[M+Na-2H]- 404.00327 193.3
[M]+ 383.02805 198.2
[M]- 383.02915 198.2
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

No patent data available for this compound.