CID 42920712

1087784-06-2

Structural Information

Molecular Formula

C₁₂H₁₁NO₄

SMILES

CC1=CC2=C(C=C1)C(=O)N(C2=O)C(C)C(=O)O

InChI

InChI=1S/C12H11NO4/c1-6-3-4-8-9(5-6)11(15)13(10(8)14)7(2)12(16)17/h3-5,7H,1-2H3,(H,16,17)

InChIKey

KSKGZHWNQKLAJL-UHFFFAOYSA-N

Compound name

2-(5-methyl-1,3-dioxoisoindol-2-yl)propanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 233.0688 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]+	234.076076	147.6
[M+Na]+	256.058018	157.3
[M-H]-	232.061524	150.4
[M+NH4]+	251.102623	166.8
[M+K]+	272.031958	154.7
[M+H-H2O]+	216.066060	142.3
[M+HCOO]-	278.067001	167.0
[M+CH3COO]-	292.082651	190.5
[M+Na-2H]-	254.043466	148.7
[M]+	233.06825142	149.4
[M]-	233.06934858	149.4

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.