CID 12246933

Chembl172965

Structural Information

Molecular Formula

C₁₀H₉NO₃

SMILES

COCN1C(=O)C2=CC=CC=C2C1=O

InChI

InChI=1S/C10H9NO3/c1-14-6-11-9(12)7-4-2-3-5-8(7)10(11)13/h2-5H,6H2,1H3

InChIKey

NOIRTYMOEFHJRM-UHFFFAOYSA-N

Compound name

2-(methoxymethyl)isoindole-1,3-dione

Related CIDs

2D Structure

compound 2d structure

4
Annotation Hits: 2
References: 60
Patents: 191.05824 Da
Monoisotopic Mass: 1.4
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]+	192.06552	136.7
[M+Na]+	214.04746	147.2
[M-H]-	190.05096	140.6
[M+NH4]+	209.09206	158.3
[M+K]+	230.02140	144.9
[M+H-H2O]+	174.05550	130.9
[M+HCOO]-	236.05644	159.9
[M+CH3COO]-	250.07209	182.5
[M+Na-2H]-	212.03291	142.1
[M]+	191.05769	139.7
[M]-	191.05879	139.7

Literature stripe

literature stripe

Patent stripe

patents stripe