CID 294885

(n-benzoyl)glycylglycine methyl ester

Structural Information

Molecular Formula

C₁₂H₁₄N₂O₄

SMILES

COC(=O)CNC(=O)CNC(=O)C1=CC=CC=C1

InChI

InChI=1S/C12H14N2O4/c1-18-11(16)8-13-10(15)7-14-12(17)9-5-3-2-4-6-9/h2-6H,7-8H2,1H3,(H,13,15)(H,14,17)

InChIKey

KGAHZTBJDOHMHW-UHFFFAOYSA-N

Compound name

methyl 2-[(2-benzamidoacetyl)amino]acetate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 250.09535 Da
Monoisotopic Mass: 0.2
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]+	251.102626	155.7
[M+Na]+	273.084568	160.0
[M-H]-	249.088074	158.9
[M+NH4]+	268.129173	171.6
[M+K]+	289.058508	159.3
[M+H-H2O]+	233.092610	148.2
[M+HCOO]-	295.093551	179.8
[M+CH3COO]-	309.109201	196.6
[M+Na-2H]-	271.070016	159.2
[M]+	250.09480142	156.6
[M]-	250.09589858	156.6

Literature stripe

literature stripe

Patent stripe

patents stripe