CID 15955828

Chembl371712

Structural Information

Molecular Formula

C₁₃H₁₁NO₄

SMILES

COC(=O)CNC1=CC(=O)C2=CC=CC=C2C1=O

InChI

InChI=1S/C13H11NO4/c1-18-12(16)7-14-10-6-11(15)8-4-2-3-5-9(8)13(10)17/h2-6,14H,7H2,1H3

InChIKey

FWCJJWQQEDRTKK-UHFFFAOYSA-N

Compound name

methyl 2-[(1,4-dioxonaphthalen-2-yl)amino]acetate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 0
Patents: 245.0688 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]+	246.07608	149.5
[M+Na]+	268.05802	157.8
[M-H]-	244.06152	154.4
[M+NH4]+	263.10262	167.8
[M+K]+	284.03196	155.5
[M+H-H2O]+	228.06606	143.0
[M+HCOO]-	290.06700	172.6
[M+CH3COO]-	304.08265	195.7
[M+Na-2H]-	266.04347	155.2
[M]+	245.06825	151.6
[M]-	245.06935	151.6

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.