CID 4617748

35750-05-1

Structural Information

Molecular Formula

C₁₃H₁₁NO₅

SMILES

CC(=O)OCC(=O)CN1C(=O)C2=CC=CC=C2C1=O

InChI

InChI=1S/C13H11NO5/c1-8(15)19-7-9(16)6-14-12(17)10-4-2-3-5-11(10)13(14)18/h2-5H,6-7H2,1H3

InChIKey

VNKCOUFSRAYCHL-UHFFFAOYSA-N

Compound name

[3-(1,3-dioxoisoindol-2-yl)-2-oxopropyl] acetate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 261.06372 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]+	262.07100	153.8
[M+Na]+	284.05294	162.6
[M-H]-	260.05644	157.4
[M+NH4]+	279.09754	172.0
[M+K]+	300.02688	160.7
[M+H-H2O]+	244.06098	147.6
[M+HCOO]-	306.06192	174.7
[M+CH3COO]-	320.07757	195.4
[M+Na-2H]-	282.03839	155.6
[M]+	261.06317	158.0
[M]-	261.06427	158.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe