CID 169518

2-aminoethyl benzoate

Structural Information

Molecular Formula

C₉H₁₁NO₂

SMILES

C1=CC=C(C=C1)C(=O)OCCN

InChI

InChI=1S/C9H11NO2/c10-6-7-12-9(11)8-4-2-1-3-5-8/h1-5H,6-7,10H2

InChIKey

JOTMFOWEVMXFHO-UHFFFAOYSA-N

Compound name

2-aminoethyl benzoate

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 2
References: 358
Patents: 165.07898 Da
Monoisotopic Mass: 0.9
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]+	166.086256	134.3
[M+Na]+	188.068198	140.9
[M-H]-	164.071704	137.4
[M+NH4]+	183.112803	154.2
[M+K]+	204.042138	139.5
[M+H-H2O]+	148.076240	128.2
[M+HCOO]-	210.077181	159.0
[M+CH3COO]-	224.092831	178.8
[M+Na-2H]-	186.053646	140.5
[M]+	165.07843142	133.9
[M]-	165.07952858	133.9

Literature stripe

literature stripe

Patent stripe

patents stripe