CID 122457796

4,6-dibromo-1,2-dihydroisoquinolin-1-one

Structural Information

Molecular Formula

C₉H₅Br₂NO

SMILES

C1=CC2=C(C=C1Br)C(=CNC2=O)Br

InChI

InChI=1S/C9H5Br2NO/c10-5-1-2-6-7(3-5)8(11)4-12-9(6)13/h1-4H,(H,12,13)

InChIKey

BJAFSAFEHZLMCB-UHFFFAOYSA-N

Compound name

4,6-dibromo-2H-isoquinolin-1-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 7
Patents: 300.87378 Da
Monoisotopic Mass: 2.4
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]+	301.88106	145.6
[M+Na]+	323.86300	142.1
[M+NH4]+	318.90760	147.9
[M+K]+	339.83694	148.0
[M-H]-	299.86650	146.5
[M+Na-2H]-	321.84845	147.7
[M]+	300.87323	144.3
[M]-	300.87433	144.3

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe