CID 599930

33745-25-4

Structural Information

Molecular Formula

C₁₂H₁₁NO₄

SMILES

CC(C(=O)OC)N1C(=O)C2=CC=CC=C2C1=O

InChI

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

InChIKey

NNHVWQRYVXVZLH-UHFFFAOYSA-N

Compound name

methyl 2-(1,3-dioxoisoindol-2-yl)propanoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 17
Patents: 233.0688 Da
Monoisotopic Mass: 1.2
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]+	234.07608	147.8
[M+Na]+	256.05802	157.1
[M-H]-	232.06152	151.7
[M+NH4]+	251.10262	167.5
[M+K]+	272.03196	155.4
[M+H-H2O]+	216.06606	142.0
[M+HCOO]-	278.06700	168.7
[M+CH3COO]-	292.08265	191.0
[M+Na-2H]-	254.04347	150.0
[M]+	233.06825	151.0
[M]-	233.06935	151.0

Literature stripe

literature stripe

Patent stripe

patents stripe