CID 2734793

4,7-dichloroisatin

Structural Information

Molecular Formula

C₈H₃Cl₂NO₂

SMILES

C1=CC(=C2C(=C1Cl)C(=O)C(=O)N2)Cl

InChI

InChI=1S/C8H3Cl2NO2/c9-3-1-2-4(10)6-5(3)7(12)8(13)11-6/h1-2H,(H,11,12,13)

InChIKey

NUXYYWOWNFEMNH-UHFFFAOYSA-N

Compound name

4,7-dichloro-1H-indole-2,3-dione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 176
Patents: 214.95409 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]+	215.961366	139.1
[M+Na]+	237.943308	152.0
[M-H]-	213.946814	141.2
[M+NH4]+	232.987913	160.4
[M+K]+	253.917248	145.6
[M+H-H2O]+	197.951350	135.4
[M+HCOO]-	259.952291	151.3
[M+CH3COO]-	273.967941	181.7
[M+Na-2H]-	235.928756	142.9
[M]+	214.95354142	141.2
[M]-	214.95463858	141.2

Literature stripe

literature stripe

Patent stripe

patents stripe