CID 771534

20012-62-8

Structural Information

Molecular Formula

C₂₁H₁₅NO₃

SMILES

C1=CC=C(C=C1)COC2=CC=C(C=C2)N3C(=O)C4=CC=CC=C4C3=O

InChI

InChI=1S/C21H15NO3/c23-20-18-8-4-5-9-19(18)21(24)22(20)16-10-12-17(13-11-16)25-14-15-6-2-1-3-7-15/h1-13H,14H2

InChIKey

JUOUMGCILMRHIX-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 329.1052 Da
Monoisotopic Mass: 3.9
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]+	330.112476	176.8
[M+Na]+	352.094418	185.7
[M-H]-	328.097924	186.5
[M+NH4]+	347.139023	191.6
[M+K]+	368.068358	179.8
[M+H-H2O]+	312.102460	167.2
[M+HCOO]-	374.103401	198.7
[M+CH3COO]-	388.119051	188.4
[M+Na-2H]-	350.079866	179.6
[M]+	329.10465142	178.4
[M]-	329.10574858	178.4

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.