CID 21149919

102280-73-9

Structural Information

Molecular Formula

C₂₁H₂₅NO₂

SMILES

CCC(=O)OC1(CCN(C1C)CC2=CC=CC=C2)C3=CC=CC=C3

InChI

InChI=1S/C21H25NO2/c1-3-20(23)24-21(19-12-8-5-9-13-19)14-15-22(17(21)2)16-18-10-6-4-7-11-18/h4-13,17H,3,14-16H2,1-2H3

InChIKey

RJXLFZCMMQPELA-UHFFFAOYSA-N

Compound name

(1-benzyl-2-methyl-3-phenylpyrrolidin-3-yl) propanoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 2
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	179.8
[M+Na]+	346.177758	185.3
[M-H]-	322.181264	187.7
[M+NH4]+	341.222363	195.9
[M+K]+	362.151698	180.8
[M+H-H2O]+	306.185800	170.6
[M+HCOO]-	368.186741	199.5
[M+CH3COO]-	382.202391	207.1
[M+Na-2H]-	344.163206	180.2
[M]+	323.18799142	179.6
[M]-	323.18908858	179.6

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe