CID 94547

Butylamphetamine

Structural Information

Molecular Formula

C₁₃H₂₁N

SMILES

CCCCNC(C)CC1=CC=CC=C1

InChI

InChI=1S/C13H21N/c1-3-4-10-14-12(2)11-13-8-6-5-7-9-13/h5-9,12,14H,3-4,10-11H2,1-2H3

InChIKey

VIAVBPFRYASSKF-UHFFFAOYSA-N

Compound name

N-(1-phenylpropan-2-yl)butan-1-amine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 4
References: 15
Patents: 191.1674 Da
Monoisotopic Mass: 3.4
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]+	192.17468	147.0
[M+Na]+	214.15662	151.6
[M-H]-	190.16012	149.8
[M+NH4]+	209.20122	166.3
[M+K]+	230.13056	149.1
[M+H-H2O]+	174.16466	140.4
[M+HCOO]-	236.16560	170.3
[M+CH3COO]-	250.18125	189.2
[M+Na-2H]-	212.14207	152.1
[M]+	191.16685	147.0
[M]-	191.16795	147.0

Literature stripe

literature stripe

Patent stripe

patents stripe