CID 89410025

4-methyl-4-phenylazepane

Structural Information

Molecular Formula

C₁₃H₁₉N

SMILES

CC1(CCCNCC1)C2=CC=CC=C2

InChI

InChI=1S/C13H19N/c1-13(8-5-10-14-11-9-13)12-6-3-2-4-7-12/h2-4,6-7,14H,5,8-11H2,1H3

InChIKey

XROKUYOSRDIQDC-UHFFFAOYSA-N

Compound name

4-methyl-4-phenylazepane

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 3
Patents: 189.15175 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]+	190.15903	143.2
[M+Na]+	212.14097	153.8
[M+NH4]+	207.18557	153.1
[M+K]+	228.11491	146.2
[M-H]-	188.14447	146.9
[M+Na-2H]-	210.12642	152.5
[M]+	189.15120	146.0
[M]-	189.15230	146.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe