CID 492460

Chembl328729

Structural Information

Molecular Formula

C₁₄H₁₂O₅

SMILES

CC1=CC2=C(C(=C1)OC(=O)C)C(=O)C=C(C2=O)OC

InChI

InChI=1S/C14H12O5/c1-7-4-9-13(11(5-7)19-8(2)15)10(16)6-12(18-3)14(9)17/h4-6H,1-3H3

InChIKey

KMFBIVHIIIYIEC-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 0
Patents: 260.06848 Da
Monoisotopic Mass: 1.7
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]+	261.075756	151.1
[M+Na]+	283.057698	161.6
[M-H]-	259.061204	156.7
[M+NH4]+	278.102303	169.8
[M+K]+	299.031638	159.9
[M+H-H2O]+	243.065740	145.2
[M+HCOO]-	305.066681	173.1
[M+CH3COO]-	319.082331	198.4
[M+Na-2H]-	281.043146	154.8
[M]+	260.06793142	156.7
[M]-	260.06902858	156.7

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.