CID 5870405

(5e)-3-hexyl-5-{[3-(2-naphthyl)-1-phenyl-1h-pyrazol-4-yl]methylene}-2-thioxo-1,3-thiazolidin-4-one

Structural Information

Molecular Formula
C29H27N3OS2
SMILES
CCCCCCN1C(=O)/C(=C\C2=CN(N=C2C3=CC4=CC=CC=C4C=C3)C5=CC=CC=C5)/SC1=S
InChI
InChI=1S/C29H27N3OS2/c1-2-3-4-10-17-31-28(33)26(35-29(31)34)19-24-20-32(25-13-6-5-7-14-25)30-27(24)23-16-15-21-11-8-9-12-22(21)18-23/h5-9,11-16,18-20H,2-4,10,17H2,1H3/b26-19+
InChIKey
SGGBJHOVQUFNQK-LGUFXXKBSA-N
Compound name
(5E)-3-hexyl-5-[(3-naphthalen-2-yl-1-phenylpyrazol-4-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

497.15955 Da
Monoisotopic Mass

8.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 498.16683 218.3
[M+Na]+ 520.14877 234.2
[M+NH4]+ 515.19337 226.1
[M+K]+ 536.12271 222.9
[M-H]- 496.15227 225.7
[M+Na-2H]- 518.13422 226.3
[M]+ 497.15900 223.8
[M]- 497.16010 223.8
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.