CID 105253

Einecs 266-084-8

Structural Information

Molecular Formula

C₁₆H₁₈N₂O₂

SMILES

CCOC(=O)C1=C(C=CC(=C1)CC2=CC=C(C=C2)N)N

InChI

InChI=1S/C16H18N2O2/c1-2-20-16(19)14-10-12(5-8-15(14)18)9-11-3-6-13(17)7-4-11/h3-8,10H,2,9,17-18H2,1H3

InChIKey

DPCSKJGUTXCIHE-UHFFFAOYSA-N

Compound name

ethyl 2-amino-5-[(4-aminophenyl)methyl]benzoate

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 3
Patents: 270.13684 Da
Monoisotopic Mass: 3.8
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]+	271.144116	163.8
[M+Na]+	293.126058	170.6
[M-H]-	269.129564	169.9
[M+NH4]+	288.170663	179.2
[M+K]+	309.099998	166.6
[M+H-H2O]+	253.134100	155.8
[M+HCOO]-	315.135041	187.9
[M+CH3COO]-	329.150691	203.8
[M+Na-2H]-	291.111506	166.0
[M]+	270.13629142	162.8
[M]-	270.13738858	162.8

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe