CID 455701

3-acetoxytremetone

Structural Information

Molecular Formula

C₁₅H₁₆O₄

SMILES

CC(=C)C1C(C2=C(O1)C=CC(=C2)C(=O)C)OC(=O)C

InChI

InChI=1S/C15H16O4/c1-8(2)14-15(18-10(4)17)12-7-11(9(3)16)5-6-13(12)19-14/h5-7,14-15H,1H2,2-4H3

InChIKey

YBBZHQYJPSHIMD-UHFFFAOYSA-N

Compound name

(5-acetyl-2-prop-1-en-2-yl-2,3-dihydro-1-benzofuran-3-yl) acetate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 0
Patents: 260.10486 Da
Monoisotopic Mass: 2.4
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]+	261.112136	157.8
[M+Na]+	283.094078	165.7
[M-H]-	259.097584	163.3
[M+NH4]+	278.138683	176.4
[M+K]+	299.068018	164.7
[M+H-H2O]+	243.102120	152.8
[M+HCOO]-	305.103061	177.0
[M+CH3COO]-	319.118711	198.4
[M+Na-2H]-	281.079526	158.1
[M]+	260.10431142	161.5
[M]-	260.10540858	161.5

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.