CID 5905075

623934-97-4

Structural Information

Molecular Formula
C25H22FN3O4S2
SMILES
CCOC1=C(C=C(C=C1)C2=NN(C=C2/C=C\3/C(=O)N(C(=S)S3)CCCC(=O)O)C4=CC=CC=C4)F
InChI
InChI=1S/C25H22FN3O4S2/c1-2-33-20-11-10-16(13-19(20)26)23-17(15-29(27-23)18-7-4-3-5-8-18)14-21-24(32)28(25(34)35-21)12-6-9-22(30)31/h3-5,7-8,10-11,13-15H,2,6,9,12H2,1H3,(H,30,31)/b21-14-
InChIKey
LWXQOUTYRZTNDQ-STZFKDTASA-N
Compound name
4-[(5Z)-5-[[3-(4-ethoxy-3-fluorophenyl)-1-phenylpyrazol-4-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

511.10358 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 512.11086 219.3
[M+Na]+ 534.09280 228.0
[M-H]- 510.09630 226.6
[M+NH4]+ 529.13740 225.8
[M+K]+ 550.06674 219.3
[M+H-H2O]+ 494.10084 210.9
[M+HCOO]- 556.10178 226.0
[M+CH3COO]- 570.11743 236.2
[M+Na-2H]- 532.07825 209.5
[M]+ 511.10303 223.5
[M]- 511.10413 223.5
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.