CID 508078

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

Structural Information

Molecular Formula
C17H10F3NO4S2
SMILES
C1=CC(=CC(=C1)C(F)(F)F)C2=CC=C(O2)C=C3C(=O)N(C(=S)S3)CC(=O)O
InChI
InChI=1S/C17H10F3NO4S2/c18-17(19,20)10-3-1-2-9(6-10)12-5-4-11(25-12)7-13-15(24)21(8-14(22)23)16(26)27-13/h1-7H,8H2,(H,22,23)
InChIKey
NNJLZQPPMGXPAJ-UHFFFAOYSA-N
Compound name
2-[4-oxo-2-sulfanylidene-5-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-1,3-thiazolidin-3-yl]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

10
Patents

413.00034 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 414.00762 190.0
[M+Na]+ 435.98956 199.9
[M-H]- 411.99306 194.9
[M+NH4]+ 431.03416 202.0
[M+K]+ 451.96350 194.0
[M+H-H2O]+ 395.99760 183.0
[M+HCOO]- 457.99854 196.1
[M+CH3COO]- 472.01419 214.7
[M+Na-2H]- 433.97501 183.9
[M]+ 412.99979 190.2
[M]- 413.00089 190.2
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

patents stripe