CID 28829604

Methyl 4-((4-oxopiperidin-1-yl)methyl)benzoate

Structural Information

Molecular Formula

C₁₄H₁₇NO₃

SMILES

COC(=O)C1=CC=C(C=C1)CN2CCC(=O)CC2

InChI

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

InChIKey

KWNMPBHHMPXVQP-UHFFFAOYSA-N

Compound name

methyl 4-[(4-oxopiperidin-1-yl)methyl]benzoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 42
Patents: 247.12085 Da
Monoisotopic Mass: 1.1
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]+	248.128126	155.8
[M+Na]+	270.110068	161.3
[M-H]-	246.113574	160.4
[M+NH4]+	265.154673	171.3
[M+K]+	286.084008	158.9
[M+H-H2O]+	230.118110	147.6
[M+HCOO]-	292.119051	174.6
[M+CH3COO]-	306.134701	192.6
[M+Na-2H]-	268.095516	158.3
[M]+	247.12030142	154.1
[M]-	247.12139858	154.1

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe