CID 23384

Bonaphthone

Structural Information

Molecular Formula

C₁₀H₅BrO₂

SMILES

C1=CC2=C(C=CC(=O)C2=O)C=C1Br

InChI

InChI=1S/C10H5BrO2/c11-7-2-3-8-6(5-7)1-4-9(12)10(8)13/h1-5H

InChIKey

MXWZRRPNVLCHMY-UHFFFAOYSA-N

Compound name

6-bromonaphthalene-1,2-dione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 18
References: 74
Patents: 235.9473 Da
Monoisotopic Mass: 2.2
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]+	236.95458	138.1
[M+Na]+	258.93652	151.4
[M-H]-	234.94002	145.9
[M+NH4]+	253.98112	160.8
[M+K]+	274.91046	140.3
[M+H-H2O]+	218.94456	138.8
[M+HCOO]-	280.94550	159.1
[M+CH3COO]-	294.96115	188.1
[M+Na-2H]-	256.92197	146.8
[M]+	235.94675	156.9
[M]-	235.94785	156.9

Literature stripe

literature stripe

Patent stripe

patents stripe