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

2
Annotation Hits: 0
References: 35
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]+	178.15903	142.5
[M+Na]+	200.14097	154.3
[M+NH4]+	195.18557	151.7
[M+K]+	216.11491	146.6
[M-H]-	176.14447	145.9
[M+Na-2H]-	198.12642	149.8
[M]+	177.15120	145.1
[M]-	177.15230	145.1

Literature stripe

literature stripe

Patent stripe

patents stripe