CID 3693673

84379-71-5

Structural Information

Molecular Formula

C₁₇H₁₃NO₄

SMILES

C1=CC=C(C=C1)CCC(=O)ON2C(=O)C3=CC=CC=C3C2=O

InChI

InChI=1S/C17H13NO4/c19-15(11-10-12-6-2-1-3-7-12)22-18-16(20)13-8-4-5-9-14(13)17(18)21/h1-9H,10-11H2

InChIKey

JPQIUWUEOYWICT-UHFFFAOYSA-N

Compound name

(1,3-dioxoisoindol-2-yl) 3-phenylpropanoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 4
Patents: 295.08447 Da
Monoisotopic Mass: 2.9
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]+	296.09175	166.6
[M+Na]+	318.07369	179.7
[M+NH4]+	313.11829	173.7
[M+K]+	334.04763	174.9
[M-H]-	294.07719	169.1
[M+Na-2H]-	316.05914	172.6
[M]+	295.08392	169.0
[M]-	295.08502	169.0

Literature stripe

literature stripe

Patent stripe

patents stripe