CID 16259

3-phenylpropylamine

Structural Information

Molecular Formula

C₉H₁₃N

SMILES

C1=CC=C(C=C1)CCCN

InChI

InChI=1S/C9H13N/c10-8-4-7-9-5-2-1-3-6-9/h1-3,5-6H,4,7-8,10H2

InChIKey

LYUQWQRTDLVQGA-UHFFFAOYSA-N

Compound name

3-phenylpropan-1-amine

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 28
References: 9784
Patents: 135.1048 Da
Monoisotopic Mass: 1.8
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]+	136.11208	128.5
[M+Na]+	158.09402	140.9
[M+NH4]+	153.13862	138.1
[M+K]+	174.06796	133.4
[M-H]-	134.09752	132.0
[M+Na-2H]-	156.07947	136.6
[M]+	135.10425	131.2
[M]-	135.10535	131.2

Literature stripe

literature stripe

Patent stripe

patents stripe