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: 53
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]+	172.039306	136.7
[M+Na]+	194.021248	149.5
[M-H]-	170.024754	137.5
[M+NH4]+	189.065853	155.8
[M+K]+	209.995188	142.9
[M+H-H2O]+	154.029290	125.2
[M+HCOO]-	216.030231	152.5
[M+CH3COO]-	230.045881	184.9
[M+Na-2H]-	192.006696	140.3
[M]+	171.03148142	130.3
[M]-	171.03257858	130.3

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe