CID 14423503

Dtxsid001240835

Structural Information

Molecular Formula

C₁₂H₁₁NO₄

SMILES

C1CC(=O)OC(=O)C1NC(=O)C2=CC=CC=C2

InChI

InChI=1S/C12H11NO4/c14-10-7-6-9(12(16)17-10)13-11(15)8-4-2-1-3-5-8/h1-5,9H,6-7H2,(H,13,15)

InChIKey

MYBJHWJWVVIFAO-UHFFFAOYSA-N

Compound name

N-(2,6-dioxooxan-3-yl)benzamide

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 2
Patents: 233.0688 Da
Monoisotopic Mass: 1.0
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]+	234.076076	148.4
[M+Na]+	256.058018	154.3
[M-H]-	232.061524	155.6
[M+NH4]+	251.102623	164.1
[M+K]+	272.031958	153.4
[M+H-H2O]+	216.066060	141.1
[M+HCOO]-	278.067001	169.7
[M+CH3COO]-	292.082651	190.5
[M+Na-2H]-	254.043466	153.4
[M]+	233.06825142	146.2
[M]-	233.06934858	146.2

Literature stripe

literature stripe

Patent stripe

patents stripe