CID 86528

17239-52-0

Structural Information

Molecular Formula

C₁₃H₁₃NO₃

SMILES

CC(C)C(C=O)N1C(=O)C2=CC=CC=C2C1=O

InChI

InChI=1S/C13H13NO3/c1-8(2)11(7-15)14-12(16)9-5-3-4-6-10(9)13(14)17/h3-8,11H,1-2H3

InChIKey

BERZBIGQXSVCBJ-UHFFFAOYSA-N

Compound name

2-(1,3-dioxoisoindol-2-yl)-3-methylbutanal

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 5
Patents: 231.08954 Da
Monoisotopic Mass: 2.2
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]+	232.096816	149.6
[M+Na]+	254.078758	158.5
[M-H]-	230.082264	153.2
[M+NH4]+	249.123363	169.3
[M+K]+	270.052698	155.9
[M+H-H2O]+	214.086800	143.7
[M+HCOO]-	276.087741	169.9
[M+CH3COO]-	290.103391	192.5
[M+Na-2H]-	252.064206	151.1
[M]+	231.08899142	151.7
[M]-	231.09008858	151.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe