CID 77150

3598-60-5

Structural Information

Molecular Formula

C₁₂H₁₁NO₃

SMILES

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

InChI

InChI=1S/C12H11NO3/c14-8-4-3-7-13-11(15)9-5-1-2-6-10(9)12(13)16/h1-2,5-6,8H,3-4,7H2

InChIKey

WMXADABRNBNSJC-UHFFFAOYSA-N

Compound name

4-(1,3-dioxoisoindol-2-yl)butanal

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 296
Patents: 217.0739 Da
Monoisotopic Mass: 1.3
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]+	218.08118	144.9
[M+Na]+	240.06312	154.8
[M-H]-	216.06662	148.4
[M+NH4]+	235.10772	165.3
[M+K]+	256.03706	151.4
[M+H-H2O]+	200.07116	138.7
[M+HCOO]-	262.07210	167.6
[M+CH3COO]-	276.08775	187.8
[M+Na-2H]-	238.04857	149.2
[M]+	217.07335	147.8
[M]-	217.07445	147.8

Literature stripe

literature stripe

Patent stripe

patents stripe