CID 23346415

4,5-dichloroisoindolin-1-one

Structural Information

Molecular Formula

C₈H₅Cl₂NO

SMILES

C1C2=C(C=CC(=C2Cl)Cl)C(=O)N1

InChI

InChI=1S/C8H5Cl2NO/c9-6-2-1-4-5(7(6)10)3-11-8(4)12/h1-2H,3H2,(H,11,12)

InChIKey

ANQDFOAOUUPTIU-UHFFFAOYSA-N

Compound name

4,5-dichloro-2,3-dihydroisoindol-1-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 200.97482 Da
Monoisotopic Mass: 2.0
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]+	201.98210	135.0
[M+Na]+	223.96404	149.5
[M+NH4]+	219.00864	144.6
[M+K]+	239.93798	143.6
[M-H]-	199.96754	136.4
[M+Na-2H]-	221.94949	140.6
[M]+	200.97427	138.0
[M]-	200.97537	138.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe