CID 21518

5412-64-6

Structural Information

Molecular Formula

C₁₂H₁₉N

SMILES

CCCCNC(C)C1=CC=CC=C1

InChI

InChI=1S/C12H19N/c1-3-4-10-13-11(2)12-8-6-5-7-9-12/h5-9,11,13H,3-4,10H2,1-2H3

InChIKey

SHHMVRIBSOJMCK-UHFFFAOYSA-N

Compound name

N-(1-phenylethyl)butan-1-amine

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 0
References: 41
Patents: 177.15175 Da
Monoisotopic Mass: 2.9
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]+	178.159026	142.4
[M+Na]+	200.140968	147.4
[M-H]-	176.144474	145.4
[M+NH4]+	195.185573	162.2
[M+K]+	216.114908	145.2
[M+H-H2O]+	160.149010	136.0
[M+HCOO]-	222.149951	166.0
[M+CH3COO]-	236.165601	186.1
[M+Na-2H]-	198.126416	148.0
[M]+	177.15120142	142.0
[M]-	177.15229858	142.0

Literature stripe

literature stripe

Patent stripe

patents stripe