CID 854173

2-(2,4-dichlorobenzyl)isoindoline-1,3-dione

Structural Information

Molecular Formula

C₁₅H₉Cl₂NO₂

SMILES

C1=CC=C2C(=C1)C(=O)N(C2=O)CC3=C(C=C(C=C3)Cl)Cl

InChI

InChI=1S/C15H9Cl2NO2/c16-10-6-5-9(13(17)7-10)8-18-14(19)11-3-1-2-4-12(11)15(18)20/h1-7H,8H2

InChIKey

UJUCVRVGCZLASM-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 305.00104 Da
Monoisotopic Mass: 3.6
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]+	306.00832	166.0
[M+Na]+	327.99026	178.6
[M-H]-	303.99376	172.3
[M+NH4]+	323.03486	184.2
[M+K]+	343.96420	171.1
[M+H-H2O]+	287.99830	159.7
[M+HCOO]-	349.99924	178.7
[M+CH3COO]-	364.01489	178.6
[M+Na-2H]-	325.97571	167.8
[M]+	305.00049	170.7
[M]-	305.00159	170.7

Literature stripe

literature stripe

Patent stripe

patents stripe