CID 15154253

10338-58-6

Structural Information

Molecular Formula

C₁₃H₁₇NO₂

SMILES

COC(=O)C1=CC=C(C=C1)N2CCCCC2

InChI

InChI=1S/C13H17NO2/c1-16-13(15)11-5-7-12(8-6-11)14-9-3-2-4-10-14/h5-8H,2-4,9-10H2,1H3

InChIKey

DGHBETAWIXVCFO-UHFFFAOYSA-N

Compound name

methyl 4-piperidin-1-ylbenzoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 56
Patents: 219.12593 Da
Monoisotopic Mass: 3.3
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]+	220.13321	149.9
[M+Na]+	242.11515	154.7
[M-H]-	218.11865	154.3
[M+NH4]+	237.15975	166.4
[M+K]+	258.08909	152.5
[M+H-H2O]+	202.12319	141.8
[M+HCOO]-	264.12413	168.6
[M+CH3COO]-	278.13978	187.2
[M+Na-2H]-	240.10060	153.6
[M]+	219.12538	146.6
[M]-	219.12648	146.6

Literature stripe

literature stripe

Patent stripe

patents stripe