CID 508095

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

Structural Information

Molecular Formula
C18H12F3NO4S2
SMILES
C1=CC=C(C(=C1)C2=CC=C(O2)C=C3C(=O)N(C(=S)S3)CCC(=O)O)C(F)(F)F
InChI
InChI=1S/C18H12F3NO4S2/c19-18(20,21)12-4-2-1-3-11(12)13-6-5-10(26-13)9-14-16(25)22(17(27)28-14)8-7-15(23)24/h1-6,9H,7-8H2,(H,23,24)
InChIKey
DWYCOQIBWGDNTB-UHFFFAOYSA-N
Compound name
3-[4-oxo-2-sulfanylidene-5-[[5-[2-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-1,3-thiazolidin-3-yl]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

7
Patents

427.016 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 428.02328 194.2
[M+Na]+ 450.00522 203.7
[M-H]- 426.00872 198.9
[M+NH4]+ 445.04982 205.6
[M+K]+ 465.97916 197.5
[M+H-H2O]+ 410.01326 187.0
[M+HCOO]- 472.01420 199.9
[M+CH3COO]- 486.02985 217.6
[M+Na-2H]- 447.99067 187.6
[M]+ 427.01545 194.7
[M]- 427.01655 194.7
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