CID 38000

Benurestat

Structural Information

Molecular Formula

C₉H₉ClN₂O₃

SMILES

C1=CC(=CC=C1C(=O)NCC(=O)NO)Cl

InChI

InChI=1S/C9H9ClN2O3/c10-7-3-1-6(2-4-7)9(14)11-5-8(13)12-15/h1-4,15H,5H2,(H,11,14)(H,12,13)

InChIKey

JFZGBMJPJZDNNT-UHFFFAOYSA-N

Compound name

4-chloro-N-[2-(hydroxyamino)-2-oxoethyl]benzamide

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 1
References: 253
Patents: 228.03017 Da
Monoisotopic Mass: -0.3
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]+	229.037446	146.1
[M+Na]+	251.019388	153.0
[M-H]-	227.022894	148.5
[M+NH4]+	246.063993	163.6
[M+K]+	266.993328	149.6
[M+H-H2O]+	211.027430	140.8
[M+HCOO]-	273.028371	165.8
[M+CH3COO]-	287.044021	188.5
[M+Na-2H]-	249.004836	150.7
[M]+	228.02962142	146.5
[M]-	228.03071858	146.5

Literature stripe

literature stripe

Patent stripe

patents stripe