CID 2724029

Methyl 4-oxopiperidine-3-carboxylate hydrochloride

Structural Information

Molecular Formula

C₇H₁₁NO₃

SMILES

COC(=O)C1CNCCC1=O

InChI

InChI=1S/C7H11NO3/c1-11-7(10)5-4-8-3-2-6(5)9/h5,8H,2-4H2,1H3

InChIKey

XBNGBGYWMXBQRX-UHFFFAOYSA-N

Compound name

methyl 4-oxopiperidine-3-carboxylate

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 640
Patents: 157.0739 Da
Monoisotopic Mass: -0.6
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]+	158.081176	132.1
[M+Na]+	180.063118	138.0
[M-H]-	156.066624	132.5
[M+NH4]+	175.107723	150.8
[M+K]+	196.037058	137.1
[M+H-H2O]+	140.071160	126.2
[M+HCOO]-	202.072101	150.2
[M+CH3COO]-	216.087751	172.0
[M+Na-2H]-	178.048566	136.0
[M]+	157.07335142	128.2
[M]-	157.07444858	128.2

Literature stripe

literature stripe

Patent stripe

patents stripe