CID 3041797

Itoic acid ethyl ester

Structural Information

Molecular Formula

C₁₁H₁₃NO₅

SMILES

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

InChI

InChI=1S/C11H13NO5/c1-2-17-9(14)6-12-11(16)7-4-3-5-8(13)10(7)15/h3-5,13,15H,2,6H2,1H3,(H,12,16)

InChIKey

WIBRCZSTROODJI-UHFFFAOYSA-N

Compound name

ethyl 2-[(2,3-dihydroxybenzoyl)amino]acetate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 1
Patents: 239.07938 Da
Monoisotopic Mass: 1.3
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]+	240.08666	150.6
[M+Na]+	262.06860	157.1
[M-H]-	238.07210	151.8
[M+NH4]+	257.11320	166.6
[M+K]+	278.04254	155.5
[M+H-H2O]+	222.07664	144.4
[M+HCOO]-	284.07758	172.0
[M+CH3COO]-	298.09323	188.9
[M+Na-2H]-	260.05405	153.3
[M]+	239.07883	151.9
[M]-	239.07993	151.9

Literature stripe

literature stripe

Patent stripe

patents stripe