CID 96650

40114-49-6

Structural Information

Molecular Formula

C₁₂H₁₅NO

SMILES

C1CC(=O)CN(C1)CC2=CC=CC=C2

InChI

InChI=1S/C12H15NO/c14-12-7-4-8-13(10-12)9-11-5-2-1-3-6-11/h1-3,5-6H,4,7-10H2

InChIKey

BBQQULRBTOMLTC-UHFFFAOYSA-N

Compound name

1-benzylpiperidin-3-one

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 1242
Patents: 189.11537 Da
Monoisotopic Mass: 1.7
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]+	190.122646	141.8
[M+Na]+	212.104588	147.3
[M-H]-	188.108094	146.2
[M+NH4]+	207.149193	159.6
[M+K]+	228.078528	144.4
[M+H-H2O]+	172.112630	133.9
[M+HCOO]-	234.113571	161.6
[M+CH3COO]-	248.129221	182.0
[M+Na-2H]-	210.090036	147.2
[M]+	189.11482142	137.4
[M]-	189.11591858	137.4

Literature stripe

literature stripe

Patent stripe

patents stripe