CID 169502200

Metoclopramide aldehyde metabolite

Structural Information

Molecular Formula

C₁₀H₁₁ClN₂O₃

SMILES

COC1=CC(=C(C=C1C(=O)NCC=O)Cl)N

InChI

InChI=1S/C10H11ClN2O3/c1-16-9-5-8(12)7(11)4-6(9)10(15)13-2-3-14/h3-5H,2,12H2,1H3,(H,13,15)

InChIKey

WKHDGZOIZLWMKT-UHFFFAOYSA-N

Compound name

4-amino-5-chloro-2-methoxy-N-(2-oxoethyl)benzamide

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 0
Patents: 242.04582 Da
Monoisotopic Mass: 1.4
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]+	243.053096	150.2
[M+Na]+	265.035038	159.2
[M-H]-	241.038544	154.0
[M+NH4]+	260.079643	168.2
[M+K]+	281.008978	155.6
[M+H-H2O]+	225.043080	144.8
[M+HCOO]-	287.044021	171.4
[M+CH3COO]-	301.059671	195.6
[M+Na-2H]-	263.020486	153.5
[M]+	242.04527142	153.3
[M]-	242.04636858	153.3

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.