CID 1911533

3-benzyl-5-((1,3-diphenyl-1h-pyrazol-4-yl)methylene)-2-thioxothiazolidin-4-one

Structural Information

Molecular Formula
C26H19N3OS2
SMILES
C1=CC=C(C=C1)CN2C(=O)/C(=C/C3=CN(N=C3C4=CC=CC=C4)C5=CC=CC=C5)/SC2=S
InChI
InChI=1S/C26H19N3OS2/c30-25-23(32-26(31)28(25)17-19-10-4-1-5-11-19)16-21-18-29(22-14-8-3-9-15-22)27-24(21)20-12-6-2-7-13-20/h1-16,18H,17H2/b23-16-
InChIKey
KFWDTZXKPADZMI-KQWNVCNZSA-N
Compound name
(5Z)-3-benzyl-5-[(1,3-diphenylpyrazol-4-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

453.09695 Da
Monoisotopic Mass

6.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 454.10423 203.6
[M+Na]+ 476.08617 219.8
[M+NH4]+ 471.13077 211.7
[M+K]+ 492.06011 209.3
[M-H]- 452.08967 212.4
[M+Na-2H]- 474.07162 214.3
[M]+ 453.09640 209.5
[M]- 453.09750 209.5
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.