CID 213812

27078-39-3

Structural Information

Molecular Formula

C₁₆H₂₇NO

SMILES

CCN(CC)CCCOCCCC1=CC=CC=C1

InChI

InChI=1S/C16H27NO/c1-3-17(4-2)13-9-15-18-14-8-12-16-10-6-5-7-11-16/h5-7,10-11H,3-4,8-9,12-15H2,1-2H3

InChIKey

GHSSEDHQUJRUBD-UHFFFAOYSA-N

Compound name

N,N-diethyl-3-(3-phenylpropoxy)propan-1-amine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 26
Patents: 249.20926 Da
Monoisotopic Mass: 3.5
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]+	250.21654	164.0
[M+Na]+	272.19848	167.6
[M-H]-	248.20198	167.5
[M+NH4]+	267.24308	181.5
[M+K]+	288.17242	165.8
[M+H-H2O]+	232.20652	156.2
[M+HCOO]-	294.20746	187.9
[M+CH3COO]-	308.22311	202.8
[M+Na-2H]-	270.18393	167.8
[M]+	249.20871	168.4
[M]-	249.20981	168.4

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe