CID 3048572

Nu-1304

Structural Information

Molecular Formula

C₂₁H₂₅NO₂

SMILES

CCC(=O)OC1(CCN(CC1)CC2=CC=CC=C2)C3=CC=CC=C3

InChI

InChI=1S/C21H25NO2/c1-2-20(23)24-21(19-11-7-4-8-12-19)13-15-22(16-14-21)17-18-9-5-3-6-10-18/h3-12H,2,13-17H2,1H3

InChIKey

SQJNFNXAUDENKO-UHFFFAOYSA-N

Compound name

(1-benzyl-4-phenylpiperidin-4-yl) propanoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 7
Patents: 323.18854 Da
Monoisotopic Mass: 4.0
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]+	324.195816	180.6
[M+Na]+	346.177758	184.1
[M-H]-	322.181264	187.4
[M+NH4]+	341.222363	194.1
[M+K]+	362.151698	179.7
[M+H-H2O]+	306.185800	170.2
[M+HCOO]-	368.186741	197.8
[M+CH3COO]-	382.202391	206.6
[M+Na-2H]-	344.163206	183.2
[M]+	323.18799142	177.5
[M]-	323.18908858	177.5

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe