CID 519663

19437-20-8

Structural Information

Molecular Formula

C₁₇H₁₃NO₃

SMILES

CC(C(=O)C1=CC=CC=C1)N2C(=O)C3=CC=CC=C3C2=O

InChI

InChI=1S/C17H13NO3/c1-11(15(19)12-7-3-2-4-8-12)18-16(20)13-9-5-6-10-14(13)17(18)21/h2-11H,1H3

InChIKey

CKLKGWHINGNHOK-UHFFFAOYSA-N

Compound name

2-(1-oxo-1-phenylpropan-2-yl)isoindole-1,3-dione

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 8
References: 55
Patents: 279.08954 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]+	280.096816	162.4
[M+Na]+	302.078758	170.6
[M-H]-	278.082264	169.0
[M+NH4]+	297.123363	179.5
[M+K]+	318.052698	166.5
[M+H-H2O]+	262.086800	154.7
[M+HCOO]-	324.087741	182.7
[M+CH3COO]-	338.103391	200.4
[M+Na-2H]-	300.064206	163.8
[M]+	279.08899142	163.2
[M]-	279.09008858	163.2

Literature stripe

literature stripe

Patent stripe

patents stripe