CID 123220

1,4-naphthalenedione, 5-methoxy-

Structural Information

Molecular Formula

C₁₁H₈O₃

SMILES

COC1=CC=CC2=C1C(=O)C=CC2=O

InChI

InChI=1S/C11H8O3/c1-14-10-4-2-3-7-8(12)5-6-9(13)11(7)10/h2-6H,1H3

InChIKey

DBDLTJRCKGCKSK-UHFFFAOYSA-N

Compound name

5-methoxynaphthalene-1,4-dione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 9
References: 76
Patents: 188.04735 Da
Monoisotopic Mass: 1.7
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]+	189.05463	134.0
[M+Na]+	211.03657	144.2
[M-H]-	187.04007	139.4
[M+NH4]+	206.08117	155.2
[M+K]+	227.01051	141.8
[M+H-H2O]+	171.04461	128.4
[M+HCOO]-	233.04555	157.5
[M+CH3COO]-	247.06120	183.0
[M+Na-2H]-	209.02202	141.6
[M]+	188.04680	136.1
[M]-	188.04790	136.1

Literature stripe

literature stripe

Patent stripe

patents stripe