CID 3137923

129761-47-3

Structural Information

Molecular Formula

C₁₁H₁₅NO₄

SMILES

CC(C(=O)O)N1C(=O)C2CCCCC2C1=O

InChI

InChI=1S/C11H15NO4/c1-6(11(15)16)12-9(13)7-4-2-3-5-8(7)10(12)14/h6-8H,2-5H2,1H3,(H,15,16)

InChIKey

GNMJZTJCEDYPIE-UHFFFAOYSA-N

Compound name

2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 8
Patents: 225.10011 Da
Monoisotopic Mass: 0.8
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]+	226.107386	148.7
[M+Na]+	248.089328	154.8
[M-H]-	224.092834	149.9
[M+NH4]+	243.133933	167.6
[M+K]+	264.063268	153.0
[M+H-H2O]+	208.097370	143.4
[M+HCOO]-	270.098311	163.9
[M+CH3COO]-	284.113961	187.4
[M+Na-2H]-	246.074776	148.0
[M]+	225.09956142	145.3
[M]-	225.10065858	145.3

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe