CID 45360029

Compound np-012230

Structural Information

Molecular Formula

C₁₃H₁₆O₄

SMILES

CC(=O)C1=CC2=C(C=C1)OC(C2O)C(C)(C)O

InChI

InChI=1S/C13H16O4/c1-7(14)8-4-5-10-9(6-8)11(15)12(17-10)13(2,3)16/h4-6,11-12,15-16H,1-3H3

InChIKey

XFIALOBGPJCAMB-UHFFFAOYSA-N

Compound name

1-[3-hydroxy-2-(2-hydroxypropan-2-yl)-2,3-dihydro-1-benzofuran-5-yl]ethanone

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 4
References: 0
Patents: 236.10486 Da
Monoisotopic Mass: 1.1
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]+	237.112136	151.5
[M+Na]+	259.094078	159.6
[M-H]-	235.097584	154.6
[M+NH4]+	254.138683	170.0
[M+K]+	275.068018	158.1
[M+H-H2O]+	219.102120	147.6
[M+HCOO]-	281.103061	168.4
[M+CH3COO]-	295.118711	188.3
[M+Na-2H]-	257.079526	155.4
[M]+	236.10431142	153.1
[M]-	236.10540858	153.1

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.