CID 771115

39221-42-6

Structural Information

Molecular Formula

C₁₀H₉NO₃

SMILES

C1C2=CC=CC=C2C(=O)N1CC(=O)O

InChI

InChI=1S/C10H9NO3/c12-9(13)6-11-5-7-3-1-2-4-8(7)10(11)14/h1-4H,5-6H2,(H,12,13)

InChIKey

FPVHLXPCDHFPPN-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 2
References: 100
Patents: 191.05824 Da
Monoisotopic Mass: 0.6
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]+	192.06552	139.4
[M+Na]+	214.04746	150.5
[M+NH4]+	209.09206	146.8
[M+K]+	230.02140	147.3
[M-H]-	190.05096	139.3
[M+Na-2H]-	212.03291	143.1
[M]+	191.05769	140.6
[M]-	191.05879	140.6

Literature stripe

literature stripe

Patent stripe

patents stripe