CID 200454

2093-31-4

Structural Information

Molecular Formula

C₁₇H₂₅NO₂

SMILES

CCCC1(CC(N(C1)C)C)C2=CC(=CC=C2)OC(=O)C

InChI

InChI=1S/C17H25NO2/c1-5-9-17(11-13(2)18(4)12-17)15-7-6-8-16(10-15)20-14(3)19/h6-8,10,13H,5,9,11-12H2,1-4H3

InChIKey

JDTGYMPRSSVKLN-UHFFFAOYSA-N

Compound name

[3-(1,5-dimethyl-3-propylpyrrolidin-3-yl)phenyl] acetate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 275.18854 Da
Monoisotopic Mass: 3.8
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	166.0
[M+Na]+	298.177758	172.9
[M-H]-	274.181264	171.3
[M+NH4]+	293.222363	185.0
[M+K]+	314.151698	170.1
[M+H-H2O]+	258.185800	159.1
[M+HCOO]-	320.186741	185.7
[M+CH3COO]-	334.202391	200.6
[M+Na-2H]-	296.163206	166.0
[M]+	275.18799142	167.5
[M]-	275.18908858	167.5

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe