CID 689981

40101-59-5

Structural Information

Molecular Formula

C₁₆H₁₁NO₃

SMILES

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

InChI

InChI=1S/C16H11NO3/c1-10(18)11-6-8-12(9-7-11)17-15(19)13-4-2-3-5-14(13)16(17)20/h2-9H,1H3

InChIKey

IZYOEWPKMOPSSP-UHFFFAOYSA-N

Compound name

2-(4-acetylphenyl)isoindole-1,3-dione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 2
References: 4
Patents: 265.07388 Da
Monoisotopic Mass: 2.1
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]+	266.081156	157.4
[M+Na]+	288.063098	167.4
[M-H]-	264.066604	164.6
[M+NH4]+	283.107703	175.6
[M+K]+	304.037038	163.1
[M+H-H2O]+	248.071140	150.1
[M+HCOO]-	310.072081	179.1
[M+CH3COO]-	324.087731	197.8
[M+Na-2H]-	286.048546	159.9
[M]+	265.07333142	159.0
[M]-	265.07442858	159.0

Literature stripe

literature stripe

Patent stripe

patents stripe