CID 211660

23509-83-3

Structural Information

Molecular Formula

C₂₀H₂₀N₂O₂S₄

SMILES

C1C(N(C(=S)S1)CCN2C(=S)SCC2(C3=CC=CC=C3)O)(C4=CC=CC=C4)O

InChI

InChI=1S/C20H20N2O2S4/c23-19(15-7-3-1-4-8-15)13-27-17(25)21(19)11-12-22-18(26)28-14-20(22,24)16-9-5-2-6-10-16/h1-10,23-24H,11-14H2

InChIKey

IUEUIOIHCUBHAQ-UHFFFAOYSA-N

Compound name

4-hydroxy-3-[2-(4-hydroxy-4-phenyl-2-sulfanylidene-1,3-thiazolidin-3-yl)ethyl]-4-phenyl-1,3-thiazolidine-2-thione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 448.04077 Da
Monoisotopic Mass: 3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	449.048046	195.1
[M+Na]+	471.029988	204.2
[M-H]-	447.033494	199.8
[M+NH4]+	466.074593	208.2
[M+K]+	487.003928	194.0
[M+H-H2O]+	431.038030	192.1
[M+HCOO]-	493.038971	192.1
[M+CH3COO]-	507.054621	201.8
[M+Na-2H]-	469.015436	194.0
[M]+	448.04022142	192.1
[M]-	448.04131858	192.1

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.