CID 1328342

Schembl29908306

Structural Information

Molecular Formula
C21H12FNO4S2
SMILES
C1=CC(=CC(=C1)C(=O)O)C2=CC=C(O2)/C=C\3/C(=O)N(C(=S)S3)C4=CC=C(C=C4)F
InChI
InChI=1S/C21H12FNO4S2/c22-14-4-6-15(7-5-14)23-19(24)18(29-21(23)28)11-16-8-9-17(27-16)12-2-1-3-13(10-12)20(25)26/h1-11H,(H,25,26)/b18-11-
InChIKey
QSUMEOAMVFQGOZ-WQRHYEAKSA-N
Compound name
3-[5-[(Z)-[3-(4-fluorophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

425.01917 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 426.02645 197.9
[M+Na]+ 448.00839 208.4
[M-H]- 424.01189 209.0
[M+NH4]+ 443.05299 209.4
[M+K]+ 463.98233 201.7
[M+H-H2O]+ 408.01643 191.7
[M+HCOO]- 470.01737 207.9
[M+CH3COO]- 484.03302 207.9
[M+Na-2H]- 445.99384 191.1
[M]+ 425.01862 200.3
[M]- 425.01972 200.3
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