CID 79760

5680-61-5

Structural Information

Molecular Formula

C₁₅H₁₅NO₆

SMILES

CCOC(=O)C(C(=O)OCC)N1C(=O)C2=CC=CC=C2C1=O

InChI

InChI=1S/C15H15NO6/c1-3-21-14(19)11(15(20)22-4-2)16-12(17)9-7-5-6-8-10(9)13(16)18/h5-8,11H,3-4H2,1-2H3

InChIKey

SZNGBHWKVWEBKW-UHFFFAOYSA-N

Compound name

diethyl 2-(1,3-dioxoisoindol-2-yl)propanedioate

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 32
Patents: 305.08994 Da
Monoisotopic Mass: 1.7
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]+	306.09722	167.1
[M+Na]+	328.07916	175.9
[M+NH4]+	323.12376	171.5
[M+K]+	344.05310	174.8
[M-H]-	304.08266	164.9
[M+Na-2H]-	326.06461	167.8
[M]+	305.08939	167.2
[M]-	305.09049	167.2

Literature stripe

literature stripe

Patent stripe

patents stripe