CID 304992

52559-36-1

Structural Information

Molecular Formula

C₁₂H₆BrNO₂

SMILES

C1=CC2=C(C=CC3=C2C(=C1)C(=O)NC3=O)Br

InChI

InChI=1S/C12H6BrNO2/c13-9-5-4-8-10-6(9)2-1-3-7(10)11(15)14-12(8)16/h1-5H,(H,14,15,16)

InChIKey

APBIDAXJCGEEIS-UHFFFAOYSA-N

Compound name

6-bromobenzo[de]isoquinoline-1,3-dione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 3
References: 290
Patents: 274.9582 Da
Monoisotopic Mass: 2.7
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]+	275.96548	150.4
[M+Na]+	297.94742	163.2
[M-H]-	273.95092	155.5
[M+NH4]+	292.99202	170.8
[M+K]+	313.92136	150.8
[M+H-H2O]+	257.95546	150.2
[M+HCOO]-	319.95640	166.4
[M+CH3COO]-	333.97205	164.5
[M+Na-2H]-	295.93287	159.1
[M]+	274.95765	168.1
[M]-	274.95875	168.1

Literature stripe

literature stripe

Patent stripe

patents stripe