CID 469388

91182-56-8

Structural Information

Molecular Formula

C₁₁H₈BrNO₂

SMILES

CNC1=C(C(=O)C2=CC=CC=C2C1=O)Br

InChI

InChI=1S/C11H8BrNO2/c1-13-9-8(12)10(14)6-4-2-3-5-7(6)11(9)15/h2-5,13H,1H3

InChIKey

OXCKULWCKUNSQC-UHFFFAOYSA-N

Compound name

2-bromo-3-(methylamino)naphthalene-1,4-dione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 1
Patents: 264.97385 Da
Monoisotopic Mass: 2.5
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]+	265.98113	146.2
[M+Na]+	287.96307	158.9
[M-H]-	263.96657	153.9
[M+NH4]+	283.00767	167.6
[M+K]+	303.93701	147.2
[M+H-H2O]+	247.97111	146.0
[M+HCOO]-	309.97205	167.6
[M+CH3COO]-	323.98770	196.6
[M+Na-2H]-	285.94852	153.9
[M]+	264.97330	164.9
[M]-	264.97440	164.9

Literature stripe

literature stripe

Patent stripe

patents stripe