CID 250687

2142-04-3

Structural Information

Molecular Formula

C₁₅H₁₁NO₃

SMILES

COC1=CC=C(C=C1)N2C(=O)C3=CC=CC=C3C2=O

InChI

InChI=1S/C15H11NO3/c1-19-11-8-6-10(7-9-11)16-14(17)12-4-2-3-5-13(12)15(16)18/h2-9H,1H3

InChIKey

ZETLVSOYHDFNPZ-UHFFFAOYSA-N

Compound name

2-(4-methoxyphenyl)isoindole-1,3-dione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 8
References: 18
Patents: 253.0739 Da
Monoisotopic Mass: 2.4
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]+	254.081176	154.0
[M+Na]+	276.063118	164.5
[M-H]-	252.066624	161.2
[M+NH4]+	271.107723	172.8
[M+K]+	292.037058	160.4
[M+H-H2O]+	236.071160	146.6
[M+HCOO]-	298.072101	176.9
[M+CH3COO]-	312.087751	194.7
[M+Na-2H]-	274.048566	158.1
[M]+	253.07335142	156.5
[M]-	253.07444858	156.5

Literature stripe

literature stripe

Patent stripe

patents stripe