CID 95136

40527-42-2

Structural Information

Molecular Formula

C₁₂H₁₆O₄

SMILES

CCOC(C1=CC2=C(C=C1)OCO2)OCC

InChI

InChI=1S/C12H16O4/c1-3-13-12(14-4-2)9-5-6-10-11(7-9)16-8-15-10/h5-7,12H,3-4,8H2,1-2H3

InChIKey

YDQLGNDCYHZHEE-UHFFFAOYSA-N

Compound name

5-(diethoxymethyl)-1,3-benzodioxole

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 0
References: 187
Patents: 224.10486 Da
Monoisotopic Mass: 2.3
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]+	225.11214	147.8
[M+Na]+	247.09408	159.1
[M+NH4]+	242.13868	155.8
[M+K]+	263.06802	156.0
[M-H]-	223.09758	151.6
[M+Na-2H]-	245.07953	151.1
[M]+	224.10431	150.4
[M]-	224.10541	150.4

Literature stripe

literature stripe

Patent stripe

patents stripe