CID 10511548

167846-36-8

Structural Information

Molecular Formula

C₁₀H₁₃NO₂

SMILES

COC(=O)C1=CC=CC(=C1)CCN

InChI

InChI=1S/C10H13NO2/c1-13-10(12)9-4-2-3-8(7-9)5-6-11/h2-4,7H,5-6,11H2,1H3

InChIKey

XMXYETFVQPTTJI-UHFFFAOYSA-N

Compound name

methyl 3-(2-aminoethyl)benzoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 164
Patents: 179.09464 Da
Monoisotopic Mass: 1.7
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]+	180.10192	138.6
[M+Na]+	202.08386	145.7
[M-H]-	178.08736	141.9
[M+NH4]+	197.12846	158.3
[M+K]+	218.05780	144.1
[M+H-H2O]+	162.09190	132.5
[M+HCOO]-	224.09284	162.9
[M+CH3COO]-	238.10849	183.0
[M+Na-2H]-	200.06931	143.5
[M]+	179.09409	138.9
[M]-	179.09519	138.9

Literature stripe

literature stripe

Patent stripe

patents stripe