CID 48913

67031-54-3

Structural Information

Molecular Formula

C₁₅H₁₅NO₂

SMILES

C1=CC=C(C=C1)C(CN)OC(=O)C2=CC=CC=C2

InChI

InChI=1S/C15H15NO2/c16-11-14(12-7-3-1-4-8-12)18-15(17)13-9-5-2-6-10-13/h1-10,14H,11,16H2

InChIKey

JFWCBGMWRXJFDF-UHFFFAOYSA-N

Compound name

(2-amino-1-phenylethyl) benzoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 241.11028 Da
Monoisotopic Mass: 2.4
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]+	242.11756	155.4
[M+Na]+	264.09950	160.4
[M-H]-	240.10300	161.1
[M+NH4]+	259.14410	171.6
[M+K]+	280.07344	157.3
[M+H-H2O]+	224.10754	147.5
[M+HCOO]-	286.10848	178.5
[M+CH3COO]-	300.12413	193.6
[M+Na-2H]-	262.08495	159.8
[M]+	241.10973	153.9
[M]-	241.11083	153.9

Literature stripe

literature stripe

Patent stripe

patents stripe