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

4
Annotation Hits: 0
References: 176
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]+	225.112136	148.7
[M+Na]+	247.094078	155.8
[M-H]-	223.097584	154.2
[M+NH4]+	242.138683	167.2
[M+K]+	263.068018	157.1
[M+H-H2O]+	207.102120	143.2
[M+HCOO]-	269.103061	169.5
[M+CH3COO]-	283.118711	188.3
[M+Na-2H]-	245.079526	154.9
[M]+	224.10431142	154.5
[M]-	224.10540858	154.5

Literature stripe

literature stripe

Patent stripe

patents stripe