CID 12909173

Methyl 2-(3-aminopropyl)benzoate hydrochloride

Structural Information

Molecular Formula

C₁₁H₁₅NO₂

SMILES

COC(=O)C1=CC=CC=C1CCCN

InChI

InChI=1S/C11H15NO2/c1-14-11(13)10-7-3-2-5-9(10)6-4-8-12/h2-3,5,7H,4,6,8,12H2,1H3

InChIKey

SGQOQQMOSBBJQB-UHFFFAOYSA-N

Compound name

methyl 2-(3-aminopropyl)benzoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 18
Patents: 193.11028 Da
Monoisotopic Mass: 2.1
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]+	194.11756	143.2
[M+Na]+	216.09950	149.9
[M-H]-	192.10300	146.3
[M+NH4]+	211.14410	162.3
[M+K]+	232.07344	148.0
[M+H-H2O]+	176.10754	136.9
[M+HCOO]-	238.10848	167.2
[M+CH3COO]-	252.12413	186.0
[M+Na-2H]-	214.08495	147.6
[M]+	193.10973	143.9
[M]-	193.11083	143.9

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe