CID 102144588

Dl-4662

Structural Information

Molecular Formula

C₁₅H₂₃NO₃

SMILES

CCCC(C(=O)C1=CC(=C(C=C1)OC)OC)NCC

InChI

InChI=1S/C15H23NO3/c1-5-7-12(16-6-2)15(17)11-8-9-13(18-3)14(10-11)19-4/h8-10,12,16H,5-7H2,1-4H3

InChIKey

WZVCLFAACAERMB-UHFFFAOYSA-N

Compound name

1-(3,4-dimethoxyphenyl)-2-(ethylamino)pentan-1-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 265.1678 Da
Monoisotopic Mass: 2.8
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	163.8
[M+Na]+	288.15702	169.2
[M-H]-	264.16052	167.0
[M+NH4]+	283.20162	180.3
[M+K]+	304.13096	167.8
[M+H-H2O]+	248.16506	156.7
[M+HCOO]-	310.16600	186.2
[M+CH3COO]-	324.18165	203.5
[M+Na-2H]-	286.14247	165.2
[M]+	265.16725	168.2
[M]-	265.16835	168.2

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.