CID 329856

Dtxsid40317346

Structural Information

Molecular Formula

C₁₁H₁₂O₅

SMILES

CC1(OC(=O)C(C(=O)O1)CC2=CC=CO2)C

InChI

InChI=1S/C11H12O5/c1-11(2)15-9(12)8(10(13)16-11)6-7-4-3-5-14-7/h3-5,8H,6H2,1-2H3

InChIKey

ODIYMZNWNQSSBX-UHFFFAOYSA-N

Compound name

5-(furan-2-ylmethyl)-2,2-dimethyl-1,3-dioxane-4,6-dione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 224.06847 Da
Monoisotopic Mass: 1.7
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]+	225.075746	143.3
[M+Na]+	247.057688	152.4
[M-H]-	223.061194	152.5
[M+NH4]+	242.102293	161.5
[M+K]+	263.031628	154.5
[M+H-H2O]+	207.065730	139.0
[M+HCOO]-	269.066671	163.7
[M+CH3COO]-	283.082321	186.5
[M+Na-2H]-	245.043136	149.9
[M]+	224.06792142	147.2
[M]-	224.06901858	147.2

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe