CID 231380

Win 3074

Structural Information

Molecular Formula

C₁₅H₁₂N₂O₂

SMILES

C1=CC=C2C(=C1)C(=O)N(C2=O)CCC3=CC=CC=N3

InChI

InChI=1S/C15H12N2O2/c18-14-12-6-1-2-7-13(12)15(19)17(14)10-8-11-5-3-4-9-16-11/h1-7,9H,8,10H2

InChIKey

XDSOQPQMYBPJND-UHFFFAOYSA-N

Compound name

2-(2-pyridin-2-ylethyl)isoindole-1,3-dione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 5
References: 23
Patents: 252.08987 Da
Monoisotopic Mass: 1.8
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]+	253.09715	157.0
[M+Na]+	275.07909	171.6
[M+NH4]+	270.12369	165.0
[M+K]+	291.05303	165.5
[M-H]-	251.08259	160.1
[M+Na-2H]-	273.06454	164.3
[M]+	252.08932	159.9
[M]-	252.09042	159.9

Literature stripe

literature stripe

Patent stripe

patents stripe