CID 503685

Chembl352047

Structural Information

Molecular Formula

C₂₄H₁₆Cl₂N₂O₄S

SMILES

C1=CC=C2C(=C1)C(=O)N(C2=O)CCOC(=S)N(C3=CC=C(C=C3)Cl)C(=O)C4=CC=C(C=C4)Cl

InChI

InChI=1S/C24H16Cl2N2O4S/c25-16-7-5-15(6-8-16)21(29)28(18-11-9-17(26)10-12-18)24(33)32-14-13-27-22(30)19-3-1-2-4-20(19)23(27)31/h1-12H,13-14H2

InChIKey

SMAKCUTWFCKLNL-UHFFFAOYSA-N

Compound name

O-[2-(1,3-dioxoisoindol-2-yl)ethyl] N-(4-chlorobenzoyl)-N-(4-chlorophenyl)carbamothioate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 2
References: 0
Patents: 498.02078 Da
Monoisotopic Mass: 5.7
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]+	499.028056	214.4
[M+Na]+	521.009998	222.9
[M-H]-	497.013504	225.0
[M+NH4]+	516.054603	225.0
[M+K]+	536.983938	216.4
[M+H-H2O]+	481.018040	206.8
[M+HCOO]-	543.018981	221.1
[M+CH3COO]-	557.034631	223.1
[M+Na-2H]-	518.995446	210.9
[M]+	498.02023142	223.4
[M]-	498.02132858	223.4

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.