CID 459273

3-bromo-1-(methylamino)anthracene-9,10-dione

Structural Information

Molecular Formula

C₁₅H₁₀BrNO₂

SMILES

CNC1=CC(=CC2=C1C(=O)C3=CC=CC=C3C2=O)Br

InChI

InChI=1S/C15H10BrNO2/c1-17-12-7-8(16)6-11-13(12)15(19)10-5-3-2-4-9(10)14(11)18/h2-7,17H,1H3

InChIKey

WPXIJAKWNBJNIE-UHFFFAOYSA-N

Compound name

3-bromo-1-(methylamino)anthracene-9,10-dione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 314.9895 Da
Monoisotopic Mass: 4.1
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]+	315.996776	160.9
[M+Na]+	337.978718	173.7
[M-H]-	313.982224	169.2
[M+NH4]+	333.023323	181.3
[M+K]+	353.952658	161.2
[M+H-H2O]+	297.986760	160.0
[M+HCOO]-	359.987701	180.6
[M+CH3COO]-	374.003351	175.2
[M+Na-2H]-	335.964166	168.6
[M]+	314.98895142	179.9
[M]-	314.99004858	179.9

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.