CID 10998839

5-(1,3-dioxoisoindolin-2-yl)pentanal

Structural Information

Molecular Formula

C₁₃H₁₃NO₃

SMILES

C1=CC=C2C(=C1)C(=O)N(C2=O)CCCCC=O

InChI

InChI=1S/C13H13NO3/c15-9-5-1-4-8-14-12(16)10-6-2-3-7-11(10)13(14)17/h2-3,6-7,9H,1,4-5,8H2

InChIKey

WMJZCJDWHBNSLB-UHFFFAOYSA-N

Compound name

5-(1,3-dioxoisoindol-2-yl)pentanal

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 70
Patents: 231.08954 Da
Monoisotopic Mass: 1.6
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	151.6
[M+Na]+	254.07876	163.4
[M+NH4]+	249.12336	158.7
[M+K]+	270.05270	158.5
[M-H]-	230.08226	151.9
[M+Na-2H]-	252.06421	155.1
[M]+	231.08899	153.1
[M]-	231.09009	153.1

Literature stripe

literature stripe

Patent stripe

patents stripe