CID 3157465

876710-61-1

Structural Information

Molecular Formula

C₁₄H₂₂N₂

SMILES

C1CCCN(CC1)C(CN)C2=CC=CC=C2

InChI

InChI=1S/C14H22N2/c15-12-14(13-8-4-3-5-9-13)16-10-6-1-2-7-11-16/h3-5,8-9,14H,1-2,6-7,10-12,15H2

InChIKey

NRZLUHQRMXSAGX-UHFFFAOYSA-N

Compound name

2-(azepan-1-yl)-2-phenylethanamine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 5
Patents: 218.1783 Da
Monoisotopic Mass: 2.1
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]+	219.18558	150.1
[M+Na]+	241.16752	151.1
[M-H]-	217.17102	154.4
[M+NH4]+	236.21212	164.8
[M+K]+	257.14146	152.4
[M+H-H2O]+	201.17556	142.1
[M+HCOO]-	263.17650	167.7
[M+CH3COO]-	277.19215	159.6
[M+Na-2H]-	239.15297	153.1
[M]+	218.17775	140.3
[M]-	218.17885	140.3

Literature stripe

literature stripe

Patent stripe

patents stripe