CID 5199038

5-methoxy-8a-methyl-3,4,8,8a-tetrahydro-1,6(2h,7h)-naphthalenedione

Structural Information

Molecular Formula

C₁₂H₁₆O₃

SMILES

CC12CCC(=O)C(=C1CCCC2=O)OC

InChI

InChI=1S/C12H16O3/c1-12-7-6-9(13)11(15-2)8(12)4-3-5-10(12)14/h3-7H2,1-2H3

InChIKey

MUIPIPQBYMOXLT-UHFFFAOYSA-N

Compound name

5-methoxy-8a-methyl-3,4,7,8-tetrahydro-2H-naphthalene-1,6-dione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 208.10994 Da
Monoisotopic Mass: 0.8
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]+	209.117216	143.2
[M+Na]+	231.099158	150.9
[M-H]-	207.102664	147.5
[M+NH4]+	226.143763	165.5
[M+K]+	247.073098	149.0
[M+H-H2O]+	191.107200	138.1
[M+HCOO]-	253.108141	161.9
[M+CH3COO]-	267.123791	186.7
[M+Na-2H]-	229.084606	148.4
[M]+	208.10939142	141.7
[M]-	208.11048858	141.7

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.