CID 12582892

6-(1,3-dioxo-2,3-dihydro-1h-isoindol-2-yl)hexanal

Structural Information

Molecular Formula

C₁₄H₁₅NO₃

SMILES

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

InChI

InChI=1S/C14H15NO3/c16-10-6-2-1-5-9-15-13(17)11-7-3-4-8-12(11)14(15)18/h3-4,7-8,10H,1-2,5-6,9H2

InChIKey

AGIYKNXRSZKPGG-UHFFFAOYSA-N

Compound name

6-(1,3-dioxoisoindol-2-yl)hexanal

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 29
Patents: 245.1052 Da
Monoisotopic Mass: 2.0
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]+	246.112476	154.2
[M+Na]+	268.094418	163.3
[M-H]-	244.097924	157.4
[M+NH4]+	263.139023	173.5
[M+K]+	284.068358	159.4
[M+H-H2O]+	228.102460	147.7
[M+HCOO]-	290.103401	176.2
[M+CH3COO]-	304.119051	193.8
[M+Na-2H]-	266.079866	157.5
[M]+	245.10465142	157.9
[M]-	245.10574858	157.9

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe