CID 3063725

101564-16-3

Structural Information

Molecular Formula

C₂₀H₂₉NO₂

SMILES

CCN1CCC(C1)OC(=O)C(C2CCCCC2)C3=CC=CC=C3

InChI

InChI=1S/C20H29NO2/c1-2-21-14-13-18(15-21)23-20(22)19(16-9-5-3-6-10-16)17-11-7-4-8-12-17/h3,5-6,9-10,17-19H,2,4,7-8,11-15H2,1H3

InChIKey

KXVBKEKLWVFNEG-UHFFFAOYSA-N

Compound name

(1-ethylpyrrolidin-3-yl) 2-cyclohexyl-2-phenylacetate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 315.21982 Da
Monoisotopic Mass: 5.1
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]+	316.227096	179.9
[M+Na]+	338.209038	180.3
[M-H]-	314.212544	185.9
[M+NH4]+	333.253643	193.4
[M+K]+	354.182978	176.9
[M+H-H2O]+	298.217080	170.3
[M+HCOO]-	360.218021	194.3
[M+CH3COO]-	374.233671	205.5
[M+Na-2H]-	336.194486	176.2
[M]+	315.21927142	173.6
[M]-	315.22036858	173.6

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.