CID 169502175

Moclobemide metabolite m19

Structural Information

Molecular Formula
C13H16ClN2O4
SMILES
C1COCC(=O)[N+]1(CCNC(=O)C2=CC=C(C=C2)Cl)O
InChI
InChI=1S/C13H15ClN2O4/c14-11-3-1-10(2-4-11)13(18)15-5-6-16(19)7-8-20-9-12(16)17/h1-4,19H,5-9H2/p+1
InChIKey
PARWYPJMBDCWPM-UHFFFAOYSA-O
Compound name
4-chloro-N-[2-(4-hydroxy-3-oxomorpholin-4-ium-4-yl)ethyl]benzamide
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

299.07986 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 300.087136 163.3
[M+Na]+ 322.069078 169.1
[M-H]- 298.072584 167.5
[M+NH4]+ 317.113683 177.1
[M+K]+ 338.043018 160.5
[M+H-H2O]+ 282.077120 159.3
[M+HCOO]- 344.078061 176.1
[M+CH3COO]- 358.093711 190.4
[M+Na-2H]- 320.054526 170.4
[M]+ 299.07931142 161.4
[M]- 299.08040858 161.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.