CID 82100609

Bk-edma

Structural Information

Molecular Formula

C₁₂H₁₅NO₃

SMILES

CC(C(=O)C1=CC2=C(C=C1)OCCO2)NC

InChI

InChI=1S/C12H15NO3/c1-8(13-2)12(14)9-3-4-10-11(7-9)16-6-5-15-10/h3-4,7-8,13H,5-6H2,1-2H3

InChIKey

MRFMNGZRIIBJTB-UHFFFAOYSA-N

Compound name

1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(methylamino)propan-1-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 0
Patents: 221.1052 Da
Monoisotopic Mass: 0.5
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]+	222.112476	149.2
[M+Na]+	244.094418	154.6
[M-H]-	220.097924	154.5
[M+NH4]+	239.139023	165.3
[M+K]+	260.068358	155.4
[M+H-H2O]+	204.102460	142.5
[M+HCOO]-	266.103401	167.7
[M+CH3COO]-	280.119051	191.9
[M+Na-2H]-	242.079866	155.9
[M]+	221.10465142	149.4
[M]-	221.10574858	149.4

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.