CID 121596246

1-(2-aminophenyl)decane-1,3-dione

Structural Information

Molecular Formula

C₁₆H₂₃NO₂

SMILES

CCCCCCCC(=O)CC(=O)C1=CC=CC=C1N

InChI

InChI=1S/C16H23NO2/c1-2-3-4-5-6-9-13(18)12-16(19)14-10-7-8-11-15(14)17/h7-8,10-11H,2-6,9,12,17H2,1H3

InChIKey

ZJDQJGJPYGJSGW-UHFFFAOYSA-N

Compound name

1-(2-aminophenyl)decane-1,3-dione

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 1
References: 13
Patents: 261.17288 Da
Monoisotopic Mass: 4.3
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]+	262.18016	165.2
[M+Na]+	284.16210	169.6
[M-H]-	260.16560	167.4
[M+NH4]+	279.20670	181.2
[M+K]+	300.13604	166.4
[M+H-H2O]+	244.17014	158.0
[M+HCOO]-	306.17108	186.6
[M+CH3COO]-	320.18673	201.8
[M+Na-2H]-	282.14755	165.6
[M]+	261.17233	166.4
[M]-	261.17343	166.4

Literature stripe

literature stripe

Patent stripe

patents stripe