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 222.2
[M+Na]+ 520.14877 232.9
[M-H]- 496.15227 232.6
[M+NH4]+ 515.19337 231.5
[M+K]+ 536.12271 222.2
[M+H-H2O]+ 480.15681 213.7
[M+HCOO]- 542.15775 231.8
[M+CH3COO]- 556.17340 230.2
[M+Na-2H]- 518.13422 215.2
[M]+ 497.15900 227.2
[M]- 497.16010 227.2
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.