CID 492459

Chembl104123

Structural Information

Molecular Formula

C₁₆H₁₄O₆

SMILES

CC1=CC2=C(C(=O)C=C(C2=O)OC)C(=C1C(=O)C)OC(=O)C

InChI

InChI=1S/C16H14O6/c1-7-5-10-14(11(19)6-12(21-4)15(10)20)16(22-9(3)18)13(7)8(2)17/h5-6H,1-4H3

InChIKey

OKURTLPWYMESEB-UHFFFAOYSA-N

Compound name

(2-acetyl-6-methoxy-3-methyl-5,8-dioxonaphthalen-1-yl) acetate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 0
Patents: 302.07904 Da
Monoisotopic Mass: 1.4
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]+	303.086316	160.0
[M+Na]+	325.068258	170.2
[M-H]-	301.071764	165.6
[M+NH4]+	320.112863	176.8
[M+K]+	341.042198	168.8
[M+H-H2O]+	285.076300	154.0
[M+HCOO]-	347.077241	180.5
[M+CH3COO]-	361.092891	208.2
[M+Na-2H]-	323.053706	161.1
[M]+	302.07849142	166.8
[M]-	302.07958858	166.8

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.