CID 16429269

(5z)-5-{[3-(4-isobutoxy-3-methylphenyl)-1-phenyl-1h-pyrazol-4-yl]methylene}-3-octyl-2-thioxo-1,3-thiazolidin-4-one

Structural Information

Molecular Formula
C32H39N3O2S2
SMILES
CCCCCCCCN1C(=O)/C(=C/C2=CN(N=C2C3=CC(=C(C=C3)OCC(C)C)C)C4=CC=CC=C4)/SC1=S
InChI
InChI=1S/C32H39N3O2S2/c1-5-6-7-8-9-13-18-34-31(36)29(39-32(34)38)20-26-21-35(27-14-11-10-12-15-27)33-30(26)25-16-17-28(24(4)19-25)37-22-23(2)3/h10-12,14-17,19-21,23H,5-9,13,18,22H2,1-4H3/b29-20-
InChIKey
VYDSIBJKLVJALD-BRPDVVIDSA-N
Compound name
(5Z)-5-[[3-[3-methyl-4-(2-methylpropoxy)phenyl]-1-phenylpyrazol-4-yl]methylidene]-3-octyl-2-sulfanylidene-1,3-thiazolidin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

561.24835 Da
Monoisotopic Mass

9.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 562.25563 239.3
[M+Na]+ 584.23757 251.0
[M+NH4]+ 579.28217 244.5
[M+K]+ 600.21151 241.4
[M-H]- 560.24107 244.6
[M+Na-2H]- 582.22302 243.6
[M]+ 561.24780 243.4
[M]- 561.24890 243.4
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.