CID 5278680

Chembl195817

Structural Information

Molecular Formula

C₁₈H₁₆N₂O₃S

SMILES

CC1=CC=C(C=C1)NC(=S)OCCN2C(=O)C3=CC=CC=C3C2=O

InChI

InChI=1S/C18H16N2O3S/c1-12-6-8-13(9-7-12)19-18(24)23-11-10-20-16(21)14-4-2-3-5-15(14)17(20)22/h2-9H,10-11H2,1H3,(H,19,24)

InChIKey

ROOSYMBIFRMTFD-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 2
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	178.9
[M+Na]+	363.077388	187.4
[M-H]-	339.080894	185.7
[M+NH4]+	358.121993	194.4
[M+K]+	379.051328	182.0
[M+H-H2O]+	323.085430	171.4
[M+HCOO]-	385.086371	196.0
[M+CH3COO]-	399.102021	211.1
[M+Na-2H]-	361.062836	178.8
[M]+	340.08762142	182.9
[M]-	340.08871858	182.9

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.