CID 3053205

69597-49-5

Structural Information

Molecular Formula

C₁₆H₂₃NO₂

SMILES

CCC(=O)OC1(CCN(C1C)C)C2=CC=CC=C2C

InChI

InChI=1S/C16H23NO2/c1-5-15(18)19-16(10-11-17(4)13(16)3)14-9-7-6-8-12(14)2/h6-9,13H,5,10-11H2,1-4H3

InChIKey

AVJHHMSHPYWQSR-UHFFFAOYSA-N

Compound name

[1,2-dimethyl-3-(2-methylphenyl)pyrrolidin-3-yl] propanoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 261.17288 Da
Monoisotopic Mass: 2.9
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]+	262.180156	161.4
[M+Na]+	284.162098	168.8
[M-H]-	260.165604	166.9
[M+NH4]+	279.206703	181.0
[M+K]+	300.136038	166.2
[M+H-H2O]+	244.170140	154.7
[M+HCOO]-	306.171081	181.4
[M+CH3COO]-	320.186731	197.6
[M+Na-2H]-	282.147546	161.9
[M]+	261.17233142	162.6
[M]-	261.17342858	162.6

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe