CID 66628647

Methyl 2-(pyrrolidin-3-yl)benzoate hydrochloride

Structural Information

Molecular Formula

C₁₂H₁₅NO₂

SMILES

COC(=O)C1=CC=CC=C1C2CCNC2

InChI

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

InChIKey

ASAPISFCAQAERO-UHFFFAOYSA-N

Compound name

methyl 2-pyrrolidin-3-ylbenzoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 27
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]+	206.11756	146.3
[M+Na]+	228.09950	152.1
[M-H]-	204.10300	150.0
[M+NH4]+	223.14410	164.7
[M+K]+	244.07344	149.3
[M+H-H2O]+	188.10754	139.2
[M+HCOO]-	250.10848	166.1
[M+CH3COO]-	264.12413	181.1
[M+Na-2H]-	226.08495	148.5
[M]+	205.10973	143.1
[M]-	205.11083	143.1

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe