CID 96492

Di-o-acetylkojic acid

Structural Information

Molecular Formula

C₁₀H₁₀O₆

SMILES

CC(=O)OCC1=CC(=O)C(=CO1)OC(=O)C

InChI

InChI=1S/C10H10O6/c1-6(11)14-4-8-3-9(13)10(5-15-8)16-7(2)12/h3,5H,4H2,1-2H3

InChIKey

FTWYBBBWGWWCAZ-UHFFFAOYSA-N

Compound name

(5-acetyloxy-4-oxopyran-2-yl)methyl acetate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 4
Patents: 226.04774 Da
Monoisotopic Mass: -0.2
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]+	227.055016	141.8
[M+Na]+	249.036958	150.8
[M-H]-	225.040464	146.9
[M+NH4]+	244.081563	158.9
[M+K]+	265.010898	152.2
[M+H-H2O]+	209.045000	135.7
[M+HCOO]-	271.045941	165.1
[M+CH3COO]-	285.061591	187.1
[M+Na-2H]-	247.022406	147.0
[M]+	226.04719142	148.7
[M]-	226.04828858	148.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe