CID 1529100

1-propanone, 3-(dimethylamino)-1-(3,4,5,6-tetrahydro-2h-1,7-benzodioxonin-9-yl)-, hydrochloride

Structural Information

Molecular Formula

C₁₆H₂₃NO₃

SMILES

CN(C)CCC(=O)C1=CC2=C(C=C1)OCCCCCO2

InChI

InChI=1S/C16H23NO3/c1-17(2)9-8-14(18)13-6-7-15-16(12-13)20-11-5-3-4-10-19-15/h6-7,12H,3-5,8-11H2,1-2H3

InChIKey

KHSLMZYTAIUIOA-UHFFFAOYSA-N

Compound name

3-(dimethylamino)-1-(3,4,5,6-tetrahydro-2H-1,7-benzodioxonin-9-yl)propan-1-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 277.1678 Da
Monoisotopic Mass: 1.6
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]+	278.175076	197.6
[M+Na]+	300.157018	197.6
[M-H]-	276.160524	196.8
[M+NH4]+	295.201623	197.0
[M+K]+	316.130958	196.3
[M+H-H2O]+	260.165060	188.2
[M+HCOO]-	322.166001	197.6
[M+CH3COO]-	336.181651	198.2
[M+Na-2H]-	298.142466	199.0
[M]+	277.16725142	197.2
[M]-	277.16834858	197.2

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.