CID 31187

N-carbethoxyphthalimide

Structural Information

Molecular Formula

C₁₁H₉NO₄

SMILES

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

InChI

InChI=1S/C11H9NO4/c1-2-16-11(15)12-9(13)7-5-3-4-6-8(7)10(12)14/h3-6H,2H2,1H3

InChIKey

VRHAQNTWKSVEEC-UHFFFAOYSA-N

Compound name

ethyl 1,3-dioxoisoindole-2-carboxylate

Related CIDs

2D Structure

compound 2d structure

4
Annotation Hits: 1
References: 2695
Patents: 219.05316 Da
Monoisotopic Mass: 1.9
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]+	220.060436	143.5
[M+Na]+	242.042378	153.5
[M-H]-	218.045884	147.4
[M+NH4]+	237.086983	163.8
[M+K]+	258.016318	151.5
[M+H-H2O]+	202.050420	137.6
[M+HCOO]-	264.051361	165.7
[M+CH3COO]-	278.067011	186.4
[M+Na-2H]-	240.027826	147.3
[M]+	219.05261142	146.8
[M]-	219.05370858	146.8

Literature stripe

literature stripe

Patent stripe

patents stripe