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 209.3
[M+Na]+ 476.08617 220.0
[M-H]- 452.08967 222.1
[M+NH4]+ 471.13077 218.8
[M+K]+ 492.06011 209.9
[M+H-H2O]+ 436.09421 200.6
[M+HCOO]- 498.09515 220.3
[M+CH3COO]- 512.11080 218.2
[M+Na-2H]- 474.07162 202.6
[M]+ 453.09640 210.3
[M]- 453.09750 210.3
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.