CID 81559

7142-72-5

Structural Information

Molecular Formula

C₁₁H₁₃NO₃

SMILES

CCOC(=O)C(=O)NCC1=CC=CC=C1

InChI

InChI=1S/C11H13NO3/c1-2-15-11(14)10(13)12-8-9-6-4-3-5-7-9/h3-7H,2,8H2,1H3,(H,12,13)

InChIKey

SWKANMPANJTPHP-UHFFFAOYSA-N

Compound name

ethyl 2-(benzylamino)-2-oxoacetate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 18
Patents: 207.08954 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]+	208.096816	145.6
[M+Na]+	230.078758	151.4
[M-H]-	206.082264	149.0
[M+NH4]+	225.123363	164.0
[M+K]+	246.052698	150.4
[M+H-H2O]+	190.086800	139.0
[M+HCOO]-	252.087741	169.7
[M+CH3COO]-	266.103391	186.2
[M+Na-2H]-	228.064206	150.5
[M]+	207.08899142	146.9
[M]-	207.09008858	146.9

Literature stripe

literature stripe

Patent stripe

patents stripe