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 238.6
[M+Na]+ 584.23757 245.2
[M-H]- 560.24107 247.3
[M+NH4]+ 579.28217 244.3
[M+K]+ 600.21151 235.6
[M+H-H2O]+ 544.24561 229.6
[M+HCOO]- 606.24655 245.0
[M+CH3COO]- 620.26220 251.5
[M+Na-2H]- 582.22302 225.9
[M]+ 561.24780 245.5
[M]- 561.24890 245.5
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.