CID 199269

Brn 1538967

Structural Information

Molecular Formula

C₁₆H₁₆N₂O₂

SMILES

C1CCN(C1)CC#CCN2C(=O)C3=CC=CC=C3C2=O

InChI

InChI=1S/C16H16N2O2/c19-15-13-7-1-2-8-14(13)16(20)18(15)12-6-5-11-17-9-3-4-10-17/h1-2,7-8H,3-4,9-12H2

InChIKey

FLZKUBUNEBRGJS-UHFFFAOYSA-N

Compound name

2-(4-pyrrolidin-1-ylbut-2-ynyl)isoindole-1,3-dione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 268.1212 Da
Monoisotopic Mass: 1.5
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]+	269.128476	163.4
[M+Na]+	291.110418	173.6
[M-H]-	267.113924	165.3
[M+NH4]+	286.155023	179.3
[M+K]+	307.084358	165.4
[M+H-H2O]+	251.118460	149.0
[M+HCOO]-	313.119401	176.7
[M+CH3COO]-	327.135051	172.8
[M+Na-2H]-	289.095866	161.8
[M]+	268.12065142	156.5
[M]-	268.12174858	156.5

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe