CID 696210

30818-65-6

Structural Information

Molecular Formula

C₁₅H₁₁ClN₂O₂

SMILES

C1=CC=C2C(=C1)C(=O)N(C2=O)CNC3=CC=C(C=C3)Cl

InChI

InChI=1S/C15H11ClN2O2/c16-10-5-7-11(8-6-10)17-9-18-14(19)12-3-1-2-4-13(12)15(18)20/h1-8,17H,9H2

InChIKey

JJQGFPZQXDRFHC-UHFFFAOYSA-N

Compound name

2-[(4-chloroanilino)methyl]isoindole-1,3-dione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 2
References: 0
Patents: 286.0509 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]+	287.058176	162.9
[M+Na]+	309.040118	173.4
[M-H]-	285.043624	169.7
[M+NH4]+	304.084723	180.9
[M+K]+	325.014058	166.9
[M+H-H2O]+	269.048160	155.6
[M+HCOO]-	331.049101	181.9
[M+CH3COO]-	345.064751	175.5
[M+Na-2H]-	307.025566	166.8
[M]+	286.05035142	165.4
[M]-	286.05144858	165.4

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.