CID 19127

Ethomoxane

Structural Information

Molecular Formula

C₁₅H₂₃NO₃

SMILES

CCCCNCC1COC2=C(O1)C(=CC=C2)OCC

InChI

InChI=1S/C15H23NO3/c1-3-5-9-16-10-12-11-18-14-8-6-7-13(17-4-2)15(14)19-12/h6-8,12,16H,3-5,9-11H2,1-2H3

InChIKey

WKRAEDUMAWVCOC-UHFFFAOYSA-N

Compound name

N-[(5-ethoxy-2,3-dihydro-1,4-benzodioxin-3-yl)methyl]butan-1-amine

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 2
References: 117
Patents: 265.1678 Da
Monoisotopic Mass: 2.9
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]+	266.17508	163.6
[M+Na]+	288.15702	168.8
[M-H]-	264.16052	168.4
[M+NH4]+	283.20162	178.4
[M+K]+	304.13096	168.5
[M+H-H2O]+	248.16506	156.1
[M+HCOO]-	310.16600	182.9
[M+CH3COO]-	324.18165	201.0
[M+Na-2H]-	286.14247	170.4
[M]+	265.16725	167.1
[M]-	265.16835	167.1

Literature stripe

literature stripe

Patent stripe

patents stripe