CID 5278736

Chembl192336

Structural Information

Molecular Formula

C₁₈H₁₆N₂O₃S

SMILES

C1=CC=C(C=C1)NC(=S)OCCCN2C(=O)C3=CC=CC=C3C2=O

InChI

InChI=1S/C18H16N2O3S/c21-16-14-9-4-5-10-15(14)17(22)20(16)11-6-12-23-18(24)19-13-7-2-1-3-8-13/h1-5,7-10H,6,11-12H2,(H,19,24)

InChIKey

AIFKBBNETFLPKO-UHFFFAOYSA-N

Compound name

O-[3-(1,3-dioxoisoindol-2-yl)propyl] N-phenylcarbamothioate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 0
Patents: 340.08817 Da
Monoisotopic Mass: 3.1
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]+	341.095446	178.7
[M+Na]+	363.077388	186.4
[M-H]-	339.080894	185.1
[M+NH4]+	358.121993	194.0
[M+K]+	379.051328	180.9
[M+H-H2O]+	323.085430	171.0
[M+HCOO]-	385.086371	195.9
[M+CH3COO]-	399.102021	209.8
[M+Na-2H]-	361.062836	179.3
[M]+	340.08762142	182.3
[M]-	340.08871858	182.3

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.