CID 392459

Nsc692953

Structural Information

Molecular Formula

C₁₃H₁₂O₄

SMILES

CC1=C(C(=O)C2=CC(=C(C=C2C1=O)O)OC)C

InChI

InChI=1S/C13H12O4/c1-6-7(2)13(16)9-5-11(17-3)10(14)4-8(9)12(6)15/h4-5,14H,1-3H3

InChIKey

OKQHALFWPGADEU-UHFFFAOYSA-N

Compound name

6-hydroxy-7-methoxy-2,3-dimethylnaphthalene-1,4-dione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 0
Patents: 232.07356 Da
Monoisotopic Mass: 1.8
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]+	233.08084	145.4
[M+Na]+	255.06278	156.9
[M-H]-	231.06628	150.1
[M+NH4]+	250.10738	164.9
[M+K]+	271.03672	154.0
[M+H-H2O]+	215.07082	140.2
[M+HCOO]-	277.07176	166.7
[M+CH3COO]-	291.08741	192.6
[M+Na-2H]-	253.04823	149.5
[M]+	232.07301	149.1
[M]-	232.07411	149.1

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.