CID 39825

50836-28-7

Structural Information

Molecular Formula

C₁₇H₂₆N₂O₃

SMILES

CCN(CC)CCNC(=O)CCC1(OC2=CC=CC=C2O1)C

InChI

InChI=1S/C17H26N2O3/c1-4-19(5-2)13-12-18-16(20)10-11-17(3)21-14-8-6-7-9-15(14)22-17/h6-9H,4-5,10-13H2,1-3H3,(H,18,20)

InChIKey

UXWHRMXLWAPSPS-UHFFFAOYSA-N

Compound name

N-[2-(diethylamino)ethyl]-3-(2-methyl-1,3-benzodioxol-2-yl)propanamide

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 306.19434 Da
Monoisotopic Mass: 2.4
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]+	307.201616	176.6
[M+Na]+	329.183558	181.2
[M-H]-	305.187064	182.8
[M+NH4]+	324.228163	193.6
[M+K]+	345.157498	181.7
[M+H-H2O]+	289.191600	170.0
[M+HCOO]-	351.192541	198.0
[M+CH3COO]-	365.208191	212.7
[M+Na-2H]-	327.169006	181.2
[M]+	306.19379142	181.9
[M]-	306.19488858	181.9

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe