CID 1393986

159503-24-9

Structural Information

Molecular Formula

C₁₄H₁₃NO₂

SMILES

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

InChI

InChI=1S/C14H13NO2/c1-17-14(16)11-7-5-10(6-8-11)12-3-2-4-13(15)9-12/h2-9H,15H2,1H3

InChIKey

VXTVRZIUOJSIIN-UHFFFAOYSA-N

Compound name

methyl 4-(3-aminophenyl)benzoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 84
Patents: 227.09464 Da
Monoisotopic Mass: 2.7
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]+	228.101916	150.1
[M+Na]+	250.083858	157.7
[M-H]-	226.087364	156.8
[M+NH4]+	245.128463	167.6
[M+K]+	266.057798	154.5
[M+H-H2O]+	210.091900	142.7
[M+HCOO]-	272.092841	174.6
[M+CH3COO]-	286.108491	192.0
[M+Na-2H]-	248.069306	154.8
[M]+	227.09409142	149.7
[M]-	227.09518858	149.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe