CID 508077

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

Structural Information

Molecular Formula
C17H9ClF3NO4S2
SMILES
C1=CC(=C(C=C1C(F)(F)F)C2=CC=C(O2)C=C3C(=O)N(C(=S)S3)CC(=O)O)Cl
InChI
InChI=1S/C17H9ClF3NO4S2/c18-11-3-1-8(17(19,20)21)5-10(11)12-4-2-9(26-12)6-13-15(25)22(7-14(23)24)16(27)28-13/h1-6H,7H2,(H,23,24)
InChIKey
DCKNCBINJDHCQH-UHFFFAOYSA-N
Compound name
2-[5-[[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

12
Patents

446.96136 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 447.96864 196.0
[M+Na]+ 469.95058 207.0
[M-H]- 445.95408 201.5
[M+NH4]+ 464.99518 207.7
[M+K]+ 485.92452 199.9
[M+H-H2O]+ 429.95862 189.9
[M+HCOO]- 491.95956 197.5
[M+CH3COO]- 505.97521 219.4
[M+Na-2H]- 467.93603 189.0
[M]+ 446.96081 198.6
[M]- 446.96191 198.6
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