CID 2060123

623935-01-3

Structural Information

Molecular Formula
C24H20FN3O4S2
SMILES
CCOC1=C(C=C(C=C1)C2=NN(C=C2/C=C\3/C(=O)N(C(=S)S3)CCC(=O)O)C4=CC=CC=C4)F
InChI
InChI=1S/C24H20FN3O4S2/c1-2-32-19-9-8-15(12-18(19)25)22-16(14-28(26-22)17-6-4-3-5-7-17)13-20-23(31)27(24(33)34-20)11-10-21(29)30/h3-9,12-14H,2,10-11H2,1H3,(H,29,30)/b20-13-
InChIKey
ZFCSINVKAJGYJK-MOSHPQCFSA-N
Compound name
3-[(5Z)-5-[[3-(4-ethoxy-3-fluorophenyl)-1-phenylpyrazol-4-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

497.08792 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 498.09520 218.3
[M+Na]+ 520.07714 228.9
[M+NH4]+ 515.12174 222.2
[M+K]+ 536.05108 222.2
[M-H]- 496.08064 220.6
[M+Na-2H]- 518.06259 221.9
[M]+ 497.08737 221.0
[M]- 497.08847 221.0
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.