CID 107480

Methyl 1-benzyl-4-oxopiperidine-3-carboxylate hydrochloride

Structural Information

Molecular Formula

C₁₄H₁₇NO₃

SMILES

COC(=O)C1CN(CCC1=O)CC2=CC=CC=C2

InChI

InChI=1S/C14H17NO3/c1-18-14(17)12-10-15(8-7-13(12)16)9-11-5-3-2-4-6-11/h2-6,12H,7-10H2,1H3

InChIKey

PHTILULPLFUXPS-UHFFFAOYSA-N

Compound name

methyl 1-benzyl-4-oxopiperidine-3-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 489
Patents: 247.12085 Da
Monoisotopic Mass: 1.3
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]+	248.12813	155.8
[M+Na]+	270.11007	161.3
[M-H]-	246.11357	160.4
[M+NH4]+	265.15467	171.3
[M+K]+	286.08401	158.9
[M+H-H2O]+	230.11811	147.6
[M+HCOO]-	292.11905	174.6
[M+CH3COO]-	306.13470	192.6
[M+Na-2H]-	268.09552	158.3
[M]+	247.12030	154.1
[M]-	247.12140	154.1

Literature stripe

literature stripe

Patent stripe

patents stripe