CID 15428374

Benzyl 3-aminobenzoate

Structural Information

Molecular Formula

C₁₄H₁₃NO₂

SMILES

C1=CC=C(C=C1)COC(=O)C2=CC(=CC=C2)N

InChI

InChI=1S/C14H13NO2/c15-13-8-4-7-12(9-13)14(16)17-10-11-5-2-1-3-6-11/h1-9H,10,15H2

InChIKey

YQEQHIZMMDWDOV-UHFFFAOYSA-N

Compound name

benzyl 3-aminobenzoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 147
Patents: 227.09464 Da
Monoisotopic Mass: 3.3
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]+	228.101916	150.3
[M+Na]+	250.083858	156.9
[M-H]-	226.087364	156.5
[M+NH4]+	245.128463	167.4
[M+K]+	266.057798	153.6
[M+H-H2O]+	210.091900	142.7
[M+HCOO]-	272.092841	174.7
[M+CH3COO]-	286.108491	190.8
[M+Na-2H]-	248.069306	155.7
[M]+	227.09409142	149.4
[M]-	227.09518858	149.4

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe