CID 5940933

623935-48-8

Structural Information

Molecular Formula
C25H22ClN3OS2
SMILES
C1CCC(CC1)N2C(=O)/C(=C/C3=CN(N=C3C4=CC=C(C=C4)Cl)C5=CC=CC=C5)/SC2=S
InChI
InChI=1S/C25H22ClN3OS2/c26-19-13-11-17(12-14-19)23-18(16-28(27-23)20-7-3-1-4-8-20)15-22-24(30)29(25(31)32-22)21-9-5-2-6-10-21/h1,3-4,7-8,11-16,21H,2,5-6,9-10H2/b22-15-
InChIKey
QCGCGCBAGLLHKM-JCMHNJIXSA-N
Compound name
(5Z)-5-[[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]methylidene]-3-cyclohexyl-2-sulfanylidene-1,3-thiazolidin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

479.0893 Da
Monoisotopic Mass

7.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 480.09658 209.1
[M+Na]+ 502.07852 223.9
[M+NH4]+ 497.12312 217.4
[M+K]+ 518.05246 213.6
[M-H]- 478.08202 217.4
[M+Na-2H]- 500.06397 217.4
[M]+ 479.08875 214.8
[M]- 479.08985 214.8
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.