CID 15932625

142009-99-2

Structural Information

Molecular Formula

C₁₃H₁₇NO

SMILES

C1CC(=O)CCC1NCC2=CC=CC=C2

InChI

InChI=1S/C13H17NO/c15-13-8-6-12(7-9-13)14-10-11-4-2-1-3-5-11/h1-5,12,14H,6-10H2

InChIKey

NMCDGVLRNAILQW-UHFFFAOYSA-N

Compound name

4-(benzylamino)cyclohexan-1-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 40
Patents: 203.13101 Da
Monoisotopic Mass: 1.5
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]+	204.138286	145.3
[M+Na]+	226.120228	149.5
[M-H]-	202.123734	151.0
[M+NH4]+	221.164833	163.5
[M+K]+	242.094168	146.4
[M+H-H2O]+	186.128270	137.9
[M+HCOO]-	248.129211	167.1
[M+CH3COO]-	262.144861	187.2
[M+Na-2H]-	224.105676	150.6
[M]+	203.13046142	140.1
[M]-	203.13155858	140.1

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe