CID 208844

Dioxadilol

Structural Information

Molecular Formula

C₁₆H₂₅NO₄

SMILES

CC(C)(C)NCC(COCC1COC2=CC=CC=C2O1)O

InChI

InChI=1S/C16H25NO4/c1-16(2,3)17-8-12(18)9-19-10-13-11-20-14-6-4-5-7-15(14)21-13/h4-7,12-13,17-18H,8-11H2,1-3H3

InChIKey

ZJWWWCZRROHPDH-UHFFFAOYSA-N

Compound name

1-(tert-butylamino)-3-(2,3-dihydro-1,4-benzodioxin-3-ylmethoxy)propan-2-ol

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 31
Patents: 295.17834 Da
Monoisotopic Mass: 1.5
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]+	296.185616	171.4
[M+Na]+	318.167558	174.9
[M-H]-	294.171064	174.6
[M+NH4]+	313.212163	184.0
[M+K]+	334.141498	175.2
[M+H-H2O]+	278.175600	164.5
[M+HCOO]-	340.176541	186.5
[M+CH3COO]-	354.192191	203.3
[M+Na-2H]-	316.153006	177.8
[M]+	295.17779142	173.3
[M]-	295.17888858	173.3

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe