CID 979502

Methyl 6-bromo-5-(3,3-dimethyl-2-oxobutoxy)-2-methyl-1-benzofuran-3-carboxylate

Structural Information

Molecular Formula

C₁₇H₁₉BrO₅

SMILES

CC1=C(C2=CC(=C(C=C2O1)Br)OCC(=O)C(C)(C)C)C(=O)OC

InChI

InChI=1S/C17H19BrO5/c1-9-15(16(20)21-5)10-6-13(11(18)7-12(10)23-9)22-8-14(19)17(2,3)4/h6-7H,8H2,1-5H3

InChIKey

DRNHVVJPFSVOGD-UHFFFAOYSA-N

Compound name

methyl 6-bromo-5-(3,3-dimethyl-2-oxobutoxy)-2-methyl-1-benzofuran-3-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 8
References: 0
Patents: 382.0416 Da
Monoisotopic Mass: 4.4
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]+	383.048876	182.2
[M+Na]+	405.030818	194.7
[M-H]-	381.034324	190.8
[M+NH4]+	400.075423	200.1
[M+K]+	421.004758	185.9
[M+H-H2O]+	365.038860	182.5
[M+HCOO]-	427.039801	200.4
[M+CH3COO]-	441.055451	214.9
[M+Na-2H]-	403.016266	185.5
[M]+	382.04105142	209.7
[M]-	382.04214858	209.7

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.