CID 492461

Chembl107236

Structural Information

Molecular Formula

C₁₅H₁₄O₅

SMILES

CC1=CC2=C(C(=C1C(=O)C)OC)C(=O)C(=CC2=O)OC

InChI

InChI=1S/C15H14O5/c1-7-5-9-10(17)6-11(19-3)14(18)13(9)15(20-4)12(7)8(2)16/h5-6H,1-4H3

InChIKey

JBNISHRBCHCBNW-UHFFFAOYSA-N

Compound name

7-acetyl-2,8-dimethoxy-6-methylnaphthalene-1,4-dione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 0
Patents: 274.08414 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]+	275.09142	154.7
[M+Na]+	297.07336	165.5
[M-H]-	273.07686	160.5
[M+NH4]+	292.11796	173.0
[M+K]+	313.04730	163.7
[M+H-H2O]+	257.08140	148.8
[M+HCOO]-	319.08234	176.2
[M+CH3COO]-	333.09799	203.4
[M+Na-2H]-	295.05881	157.3
[M]+	274.08359	161.1
[M]-	274.08469	161.1

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.