CID 24842641

Brn 5655104

Structural Information

Molecular Formula
C23H22ClN3O2S2
SMILES
C1CCN(CC1)C(=O)C2=CC=C(C=C2)NCN3C(=O)/C(=C\C4=CC=C(C=C4)Cl)/SC3=S
InChI
InChI=1S/C23H22ClN3O2S2/c24-18-8-4-16(5-9-18)14-20-22(29)27(23(30)31-20)15-25-19-10-6-17(7-11-19)21(28)26-12-2-1-3-13-26/h4-11,14,25H,1-3,12-13,15H2/b20-14+
InChIKey
VDKHPZQKYCBDAK-XSFVSMFZSA-N
Compound name
(5E)-5-[(4-chlorophenyl)methylidene]-3-[[4-(piperidine-1-carbonyl)anilino]methyl]-2-sulfanylidene-1,3-thiazolidin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

471.0842 Da
Monoisotopic Mass

5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 472.09148 209.9
[M+Na]+ 494.07342 215.8
[M-H]- 470.07692 218.7
[M+NH4]+ 489.11802 218.2
[M+K]+ 510.04736 206.2
[M+H-H2O]+ 454.08146 201.6
[M+HCOO]- 516.08240 211.9
[M+CH3COO]- 530.09805 216.4
[M+Na-2H]- 492.05887 203.4
[M]+ 471.08365 208.3
[M]- 471.08475 208.3
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.