CID 854556

300557-34-0

Structural Information

Molecular Formula

C₁₅H₁₆O₅

SMILES

CC1=C(C2=C(O1)C=CC(=C2)OC(=O)C(C)C)C(=O)OC

InChI

InChI=1S/C15H16O5/c1-8(2)14(16)20-10-5-6-12-11(7-10)13(9(3)19-12)15(17)18-4/h5-8H,1-4H3

InChIKey

FLSFUJWMRNCXAZ-UHFFFAOYSA-N

Compound name

methyl 2-methyl-5-(2-methylpropanoyloxy)-1-benzofuran-3-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 2
References: 0
Patents: 276.09976 Da
Monoisotopic Mass: 3.4
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]+	277.107036	160.2
[M+Na]+	299.088978	169.7
[M-H]-	275.092484	166.5
[M+NH4]+	294.133583	178.4
[M+K]+	315.062918	169.7
[M+H-H2O]+	259.097020	154.8
[M+HCOO]-	321.097961	182.4
[M+CH3COO]-	335.113611	200.0
[M+Na-2H]-	297.074426	162.4
[M]+	276.09921142	168.9
[M]-	276.10030858	168.9

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.