CID 236270

3197-25-9

Structural Information

Molecular Formula

C₁₃H₁₃NO₃

SMILES

CC(=O)CCCN1C(=O)C2=CC=CC=C2C1=O

InChI

InChI=1S/C13H13NO3/c1-9(15)5-4-8-14-12(16)10-6-2-3-7-11(10)13(14)17/h2-3,6-7H,4-5,8H2,1H3

InChIKey

DPATUMDQWSJANG-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 2
References: 94
Patents: 231.08954 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]+	232.09682	149.7
[M+Na]+	254.07876	158.9
[M-H]-	230.08226	153.2
[M+NH4]+	249.12336	169.5
[M+K]+	270.05270	155.8
[M+H-H2O]+	214.08680	143.6
[M+HCOO]-	276.08774	171.1
[M+CH3COO]-	290.10339	191.6
[M+Na-2H]-	252.06421	152.4
[M]+	231.08899	152.5
[M]-	231.09009	152.5

Literature stripe

literature stripe

Patent stripe

patents stripe