CID 1584649

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

Structural Information

Molecular Formula

C₁₉H₂₄O₆

SMILES

CC1=C(C2=C(O1)C=CC(=C2)OCC(=O)C(C)(C)C)C(=O)OCCOC

InChI

InChI=1S/C19H24O6/c1-12-17(18(21)23-9-8-22-5)14-10-13(6-7-15(14)25-12)24-11-16(20)19(2,3)4/h6-7,10H,8-9,11H2,1-5H3

InChIKey

ZILVYRCMPCHAHN-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 4
Patents: 348.1573 Da
Monoisotopic Mass: 3.6
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]+	349.164576	181.7
[M+Na]+	371.146518	189.7
[M-H]-	347.150024	187.4
[M+NH4]+	366.191123	196.9
[M+K]+	387.120458	189.7
[M+H-H2O]+	331.154560	175.8
[M+HCOO]-	393.155501	202.0
[M+CH3COO]-	407.171151	213.5
[M+Na-2H]-	369.131966	184.2
[M]+	348.15675142	193.3
[M]-	348.15784858	193.3

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe