CID 49078

67049-57-4

Structural Information

Molecular Formula

C₁₇H₂₅NO₂

SMILES

CC1CCN(C(C1)C)CCCOC(=O)C2=CC=CC=C2

InChI

InChI=1S/C17H25NO2/c1-14-9-11-18(15(2)13-14)10-6-12-20-17(19)16-7-4-3-5-8-16/h3-5,7-8,14-15H,6,9-13H2,1-2H3

InChIKey

MQEFJBXMJVMRNJ-UHFFFAOYSA-N

Compound name

3-(2,4-dimethylpiperidin-1-yl)propyl benzoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 275.18854 Da
Monoisotopic Mass: 3.9
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]+	276.195816	167.8
[M+Na]+	298.177758	171.9
[M-H]-	274.181264	171.8
[M+NH4]+	293.222363	182.4
[M+K]+	314.151698	168.7
[M+H-H2O]+	258.185800	159.1
[M+HCOO]-	320.186741	185.1
[M+CH3COO]-	334.202391	200.4
[M+Na-2H]-	296.163206	168.6
[M]+	275.18799142	166.4
[M]-	275.18908858	166.4

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.