CID 648461

83747-30-2

Structural Information

Molecular Formula

C₁₁H₁₁NO₃

SMILES

C1C2=CC=CC=C2C(=O)N1CCC(=O)O

InChI

InChI=1S/C11H11NO3/c13-10(14)5-6-12-7-8-3-1-2-4-9(8)11(12)15/h1-4H,5-7H2,(H,13,14)

InChIKey

QMNYVASLMSOSFP-UHFFFAOYSA-N

Compound name

3-(3-oxo-1H-isoindol-2-yl)propanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 10
References: 31
Patents: 205.0739 Da
Monoisotopic Mass: 0.5
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]+	206.08118	143.9
[M+Na]+	228.06312	154.7
[M+NH4]+	223.10772	151.2
[M+K]+	244.03706	151.3
[M-H]-	204.06662	143.8
[M+Na-2H]-	226.04857	147.3
[M]+	205.07335	145.1
[M]-	205.07445	145.1

Literature stripe

literature stripe

Patent stripe

patents stripe