CID 17757

Spinochrome m

Structural Information

Molecular Formula

C₁₂H₁₀O₆

SMILES

COC1=CC(=O)C2=C(C1=O)C(=C(C=C2O)OC)O

InChI

InChI=1S/C12H10O6/c1-17-7-3-5(13)9-6(14)4-8(18-2)12(16)10(9)11(7)15/h3-4,13,15H,1-2H3

InChIKey

OKTQTRCTZAALBF-UHFFFAOYSA-N

Compound name

5,8-dihydroxy-2,7-dimethoxynaphthalene-1,4-dione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 250.04774 Da
Monoisotopic Mass: 2.0
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]+	251.05502	147.2
[M+Na]+	273.03696	158.2
[M-H]-	249.04046	150.5
[M+NH4]+	268.08156	165.0
[M+K]+	289.01090	156.0
[M+H-H2O]+	233.04500	141.8
[M+HCOO]-	295.04594	167.6
[M+CH3COO]-	309.06159	191.8
[M+Na-2H]-	271.02241	151.5
[M]+	250.04719	151.6
[M]-	250.04829	151.6

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.