CID 3063959

Nu-898

Structural Information

Molecular Formula

C₁₇H₂₅NO₂

SMILES

CCCN1CCC(CC1)(C2=CC=CC=C2)OC(=O)CC

InChI

InChI=1S/C17H25NO2/c1-3-12-18-13-10-17(11-14-18,20-16(19)4-2)15-8-6-5-7-9-15/h5-9H,3-4,10-14H2,1-2H3

InChIKey

PJOXELCULBVNKB-UHFFFAOYSA-N

Compound name

(4-phenyl-1-propylpiperidin-4-yl) propanoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 275.18854 Da
Monoisotopic Mass: 3.4
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	167.9
[M+Na]+	298.177758	172.0
[M-H]-	274.181264	171.9
[M+NH4]+	293.222363	184.2
[M+K]+	314.151698	169.2
[M+H-H2O]+	258.185800	159.6
[M+HCOO]-	320.186741	185.3
[M+CH3COO]-	334.202391	198.7
[M+Na-2H]-	296.163206	170.5
[M]+	275.18799142	166.4
[M]-	275.18908858	166.4

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe