CID 350892

13120-69-9

Structural Information

Molecular Formula

C₁₂H₁₄O₃

SMILES

CC12CC=CCC1C(=O)C(=CC2=O)OC

InChI

InChI=1S/C12H14O3/c1-12-6-4-3-5-8(12)11(14)9(15-2)7-10(12)13/h3-4,7-8H,5-6H2,1-2H3

InChIKey

BWRSBDNPEDAAMK-UHFFFAOYSA-N

Compound name

3-methoxy-8a-methyl-5,8-dihydro-4aH-naphthalene-1,4-dione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 206.0943 Da
Monoisotopic Mass: 1.5
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]+	207.101576	141.5
[M+Na]+	229.083518	150.2
[M-H]-	205.087024	146.3
[M+NH4]+	224.128123	164.0
[M+K]+	245.057458	148.2
[M+H-H2O]+	189.091560	136.4
[M+HCOO]-	251.092501	161.7
[M+CH3COO]-	265.108151	186.3
[M+Na-2H]-	227.068966	147.7
[M]+	206.09375142	141.5
[M]-	206.09484858	141.5

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.