CID 5892087

2-((5z)-5-{[3-(4-butoxyphenyl)-1-phenyl-1h-pyrazol-4-yl]methylene}-4-oxo-2-thioxo-1,3-thiazolidin-3-yl)ethanesulfonic acid

Structural Information

Molecular Formula
C25H25N3O5S3
SMILES
CCCCOC1=CC=C(C=C1)C2=NN(C=C2/C=C\3/C(=O)N(C(=S)S3)CCS(=O)(=O)O)C4=CC=CC=C4
InChI
InChI=1S/C25H25N3O5S3/c1-2-3-14-33-21-11-9-18(10-12-21)23-19(17-28(26-23)20-7-5-4-6-8-20)16-22-24(29)27(25(34)35-22)13-15-36(30,31)32/h4-12,16-17H,2-3,13-15H2,1H3,(H,30,31,32)/b22-16-
InChIKey
YFCNYEDQNCLYAJ-JWGURIENSA-N
Compound name
2-[(5Z)-5-[[3-(4-butoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]ethanesulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

543.09564 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 544.10292 224.9
[M+Na]+ 566.08486 234.8
[M+NH4]+ 561.12946 228.8
[M+K]+ 582.05880 226.8
[M-H]- 542.08836 227.8
[M+Na-2H]- 564.07031 228.7
[M]+ 543.09509 228.3
[M]- 543.09619 228.3
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

No patent data available for this compound.