CID 508166

4-(5-[5-{2-chloro-5-trifluoromethylphenyl}furan-2-yl)methylene]-4-oxo-2-thionothiazolidin-3-yl)methylbenzoic acid

Structural Information

Molecular Formula
C19H11ClF3NO3S2
SMILES
CC1=C(C=CC(=C1)N2C(=O)C(=CC3=C(C=CC(=C3)C(F)(F)F)Cl)SC2=S)C(=O)O
InChI
InChI=1S/C19H11ClF3NO3S2/c1-9-6-12(3-4-13(9)17(26)27)24-16(25)15(29-18(24)28)8-10-7-11(19(21,22)23)2-5-14(10)20/h2-8H,1H3,(H,26,27)
InChIKey
PDKFXSVIOVSAHP-UHFFFAOYSA-N
Compound name
4-[5-[[2-chloro-5-(trifluoromethyl)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-methylbenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

456.9821 Da
Monoisotopic Mass

5.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 457.98938 196.8
[M+Na]+ 479.97132 207.5
[M-H]- 455.97482 200.8
[M+NH4]+ 475.01592 207.5
[M+K]+ 495.94526 197.8
[M+H-H2O]+ 439.97936 188.9
[M+HCOO]- 501.98030 196.9
[M+CH3COO]- 515.99595 224.1
[M+Na-2H]- 477.95677 189.9
[M]+ 456.98155 197.5
[M]- 456.98265 197.5
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.