CID 1084713

251552-19-9

Structural Information

Molecular Formula

C₁₃H₂₀N₂

SMILES

C1CCCN(CC1)CC2=CC=C(C=C2)N

InChI

InChI=1S/C13H20N2/c14-13-7-5-12(6-8-13)11-15-9-3-1-2-4-10-15/h5-8H,1-4,9-11,14H2

InChIKey

SGMPFYOXEVRSHS-UHFFFAOYSA-N

Compound name

4-(azepan-1-ylmethyl)aniline

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 8
References: 52
Patents: 204.16264 Da
Monoisotopic Mass: 2.3
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]+	205.169916	146.0
[M+Na]+	227.151858	148.6
[M-H]-	203.155364	150.8
[M+NH4]+	222.196463	161.6
[M+K]+	243.125798	149.7
[M+H-H2O]+	187.159900	138.3
[M+HCOO]-	249.160841	164.8
[M+CH3COO]-	263.176491	156.4
[M+Na-2H]-	225.137306	149.9
[M]+	204.16209142	136.9
[M]-	204.16318858	136.9

Literature stripe

literature stripe

Patent stripe

patents stripe