CID 66661431

1166820-45-6

Structural Information

Molecular Formula

C₁₂H₁₅NO₂

SMILES

COC(=O)C1=CC=CC(=C1)C2CCNC2

InChI

InChI=1S/C12H15NO2/c1-15-12(14)10-4-2-3-9(7-10)11-5-6-13-8-11/h2-4,7,11,13H,5-6,8H2,1H3

InChIKey

XZRHSWHHASZAOL-UHFFFAOYSA-N

Compound name

methyl 3-pyrrolidin-3-ylbenzoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 34
Patents: 205.11028 Da
Monoisotopic Mass: 1.5
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]+	206.117556	146.3
[M+Na]+	228.099498	152.1
[M-H]-	204.103004	150.0
[M+NH4]+	223.144103	164.7
[M+K]+	244.073438	149.3
[M+H-H2O]+	188.107540	139.2
[M+HCOO]-	250.108481	166.1
[M+CH3COO]-	264.124131	181.1
[M+Na-2H]-	226.084946	148.5
[M]+	205.10973142	143.1
[M]-	205.11082858	143.1

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe