CID 10998839

95691-09-1

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	149.6
[M+Na]+	254.07876	159.0
[M-H]-	230.08226	152.9
[M+NH4]+	249.12336	169.4
[M+K]+	270.05270	155.4
[M+H-H2O]+	214.08680	143.2
[M+HCOO]-	276.08774	171.9
[M+CH3COO]-	290.10339	190.8
[M+Na-2H]-	252.06421	153.4
[M]+	231.08899	152.9
[M]-	231.09009	152.9

Literature stripe

literature stripe

Patent stripe

patents stripe