CID 6174013

623935-52-4

Structural Information

Molecular Formula
C26H17ClFN3OS2
SMILES
C1=CC=C(C=C1)N2C=C(C(=N2)C3=CC=C(C=C3)F)/C=C\4/C(=O)N(C(=S)S4)CC5=CC=CC=C5Cl
InChI
InChI=1S/C26H17ClFN3OS2/c27-22-9-5-4-6-18(22)15-30-25(32)23(34-26(30)33)14-19-16-31(21-7-2-1-3-8-21)29-24(19)17-10-12-20(28)13-11-17/h1-14,16H,15H2/b23-14-
InChIKey
PTBJBZOZACZNLI-UCQKPKSFSA-N
Compound name
(5Z)-3-[(2-chlorophenyl)methyl]-5-[[3-(4-fluorophenyl)-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

505.04855 Da
Monoisotopic Mass

6.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 506.05583 217.2
[M+Na]+ 528.03777 233.5
[M+NH4]+ 523.08237 224.6
[M+K]+ 544.01171 222.5
[M-H]- 504.04127 224.5
[M+Na-2H]- 526.02322 226.2
[M]+ 505.04800 222.9
[M]- 505.04910 222.9
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.