CID 97035

5388-42-1

Structural Information

Molecular Formula

C₁₄H₁₁NO

SMILES

C1C2=CC=CC=C2C(=O)N1C3=CC=CC=C3

InChI

InChI=1S/C14H11NO/c16-14-13-9-5-4-6-11(13)10-15(14)12-7-2-1-3-8-12/h1-9H,10H2

InChIKey

FIWLYGQHSKZFAQ-UHFFFAOYSA-N

Compound name

2-phenyl-3H-isoindol-1-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 10
References: 184
Patents: 209.08406 Da
Monoisotopic Mass: 2.7
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]+	210.091336	144.3
[M+Na]+	232.073278	153.5
[M-H]-	208.076784	151.0
[M+NH4]+	227.117883	164.6
[M+K]+	248.047218	149.0
[M+H-H2O]+	192.081320	136.9
[M+HCOO]-	254.082261	167.1
[M+CH3COO]-	268.097911	157.9
[M+Na-2H]-	230.058726	150.3
[M]+	209.08351142	143.5
[M]-	209.08460858	143.5

Literature stripe

literature stripe

Patent stripe

patents stripe