CID 106650

68123-32-0

Structural Information

Molecular Formula

C₁₂H₁₂O₅

SMILES

CC(=O)OC1=C(C2=C(CCO2)C=C1)OC(=O)C

InChI

InChI=1S/C12H12O5/c1-7(13)16-10-4-3-9-5-6-15-11(9)12(10)17-8(2)14/h3-4H,5-6H2,1-2H3

InChIKey

CQKXMCFHRBEEAO-UHFFFAOYSA-N

Compound name

(7-acetyloxy-2,3-dihydro-1-benzofuran-6-yl) acetate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 8
Patents: 236.06847 Da
Monoisotopic Mass: 1.4
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]+	237.07575	148.5
[M+Na]+	259.05769	156.7
[M-H]-	235.06119	154.1
[M+NH4]+	254.10229	167.9
[M+K]+	275.03163	157.1
[M+H-H2O]+	219.06573	143.3
[M+HCOO]-	281.06667	169.8
[M+CH3COO]-	295.08232	189.5
[M+Na-2H]-	257.04314	152.3
[M]+	236.06792	153.5
[M]-	236.06902	153.5

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe