CID 169502030

Moclobemide metabolite m8

Structural Information

Molecular Formula

C₁₃H₁₅ClN₂O₅

SMILES

C1=CC(=CC=C1C(=O)NCCN(CCO)C(=O)C(=O)O)Cl

InChI

InChI=1S/C13H15ClN2O5/c14-10-3-1-9(2-4-10)11(18)15-5-6-16(7-8-17)12(19)13(20)21/h1-4,17H,5-8H2,(H,15,18)(H,20,21)

InChIKey

OJZPSFODPMFORD-UHFFFAOYSA-N

Compound name

2-[2-[(4-chlorobenzoyl)amino]ethyl-(2-hydroxyethyl)amino]-2-oxoacetic acid

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 0
Patents: 314.06696 Da
Monoisotopic Mass: 0.6
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]+	315.074236	167.9
[M+Na]+	337.056178	172.7
[M-H]-	313.059684	169.9
[M+NH4]+	332.100783	181.6
[M+K]+	353.030118	170.3
[M+H-H2O]+	297.064220	161.9
[M+HCOO]-	359.065161	185.1
[M+CH3COO]-	373.080811	205.4
[M+Na-2H]-	335.041626	168.4
[M]+	314.06641142	170.8
[M]-	314.06750858	170.8

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.