CID 22388895

4-ethynyl-2,3-dihydro-1h-isoindole-1,3-dione

Structural Information

Molecular Formula

C₁₀H₅NO₂

SMILES

C#CC1=C2C(=CC=C1)C(=O)NC2=O

InChI

InChI=1S/C10H5NO2/c1-2-6-4-3-5-7-8(6)10(13)11-9(7)12/h1,3-5H,(H,11,12,13)

InChIKey

SFOPWTGIYVGTRL-UHFFFAOYSA-N

Compound name

4-ethynylisoindole-1,3-dione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 57
Patents: 171.03203 Da
Monoisotopic Mass: 1.0
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]+	172.03931	136.2
[M+Na]+	194.02125	148.3
[M+NH4]+	189.06585	140.6
[M+K]+	209.99519	140.9
[M-H]-	170.02475	128.7
[M+Na-2H]-	192.00670	137.6
[M]+	171.03148	134.8
[M]-	171.03258	134.8

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe