CID 4168

Metoclopramide

Structural Information

Molecular Formula

C₁₄H₂₂ClN₃O₂

SMILES

CCN(CC)CCNC(=O)C1=CC(=C(C=C1OC)N)Cl

InChI

InChI=1S/C14H22ClN3O2/c1-4-18(5-2)7-6-17-14(19)10-8-11(15)12(16)9-13(10)20-3/h8-9H,4-7,16H2,1-3H3,(H,17,19)

InChIKey

TTWJBBZEZQICBI-UHFFFAOYSA-N

Compound name

4-amino-5-chloro-N-[2-(diethylamino)ethyl]-2-methoxybenzamide

Related CIDs

2D Structure

compound 2d structure

8
Annotation Hits: 6089
References: 57889
Patents: 299.14005 Da
Monoisotopic Mass: 2.6
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]+	300.14733	172.1
[M+Na]+	322.12927	178.4
[M-H]-	298.13277	176.5
[M+NH4]+	317.17387	188.2
[M+K]+	338.10321	175.4
[M+H-H2O]+	282.13731	165.4
[M+HCOO]-	344.13825	193.0
[M+CH3COO]-	358.15390	214.8
[M+Na-2H]-	320.11472	172.6
[M]+	299.13950	176.5
[M]-	299.14060	176.5

Literature stripe

literature stripe

Patent stripe

patents stripe