CID 13524612

101004-97-1

Structural Information

Molecular Formula

C₁₂H₁₃NO₃

SMILES

C1C2=CC=CC=C2C(=O)N1CCCC(=O)O

InChI

InChI=1S/C12H13NO3/c14-11(15)6-3-7-13-8-9-4-1-2-5-10(9)12(13)16/h1-2,4-5H,3,6-8H2,(H,14,15)

InChIKey

VZHAWKBRFXIGPG-UHFFFAOYSA-N

Compound name

4-(3-oxo-1H-isoindol-2-yl)butanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 2
Patents: 219.08954 Da
Monoisotopic Mass: 0.9
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]+	220.09682	147.5
[M+Na]+	242.07876	155.5
[M-H]-	218.08226	149.4
[M+NH4]+	237.12336	166.8
[M+K]+	258.05270	152.3
[M+H-H2O]+	202.08680	141.4
[M+HCOO]-	264.08774	167.5
[M+CH3COO]-	278.10339	185.7
[M+Na-2H]-	240.06421	150.8
[M]+	219.08899	148.3
[M]-	219.09009	148.3

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe