CID 508121

Schembl6791054

Structural Information

Molecular Formula
C21H11F2NO4S2
SMILES
C1=CC(=CC=C1C(=O)O)N2C(=O)C(=CC3=CC=C(O3)C4=CC(=C(C=C4)F)F)SC2=S
InChI
InChI=1S/C21H11F2NO4S2/c22-15-7-3-12(9-16(15)23)17-8-6-14(28-17)10-18-19(25)24(21(29)30-18)13-4-1-11(2-5-13)20(26)27/h1-10H,(H,26,27)
InChIKey
RUNPFTNEWOAPPP-UHFFFAOYSA-N
Compound name
4-[5-[[5-(3,4-difluorophenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

7
Patents

443.00977 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 444.01705 200.0
[M+Na]+ 465.99899 211.1
[M-H]- 442.00249 209.9
[M+NH4]+ 461.04359 210.9
[M+K]+ 481.97293 204.0
[M+H-H2O]+ 426.00703 193.0
[M+HCOO]- 488.00797 208.8
[M+CH3COO]- 502.02362 209.7
[M+Na-2H]- 463.98444 192.1
[M]+ 443.00922 201.9
[M]- 443.01032 201.9
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