CID 103625

Beta-pethidine hydrochloride

Structural Information

Molecular Formula

C₁₅H₂₁NO₂

SMILES

CCOC(=O)C1(CCCN(C1)C)C2=CC=CC=C2

InChI

InChI=1S/C15H21NO2/c1-3-18-14(17)15(10-7-11-16(2)12-15)13-8-5-4-6-9-13/h4-6,8-9H,3,7,10-12H2,1-2H3

InChIKey

KYWYUHIJUSFICD-UHFFFAOYSA-N

Compound name

ethyl 1-methyl-3-phenylpiperidine-3-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 4
Patents: 247.15723 Da
Monoisotopic Mass: 2.5
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]+	248.164506	158.9
[M+Na]+	270.146448	163.9
[M-H]-	246.149954	163.4
[M+NH4]+	265.191053	176.4
[M+K]+	286.120388	161.6
[M+H-H2O]+	230.154490	151.0
[M+HCOO]-	292.155431	177.0
[M+CH3COO]-	306.171081	192.7
[M+Na-2H]-	268.131896	162.6
[M]+	247.15668142	156.7
[M]-	247.15777858	156.7

Literature stripe

literature stripe

Patent stripe

patents stripe