CID 169502024

Moclobemide metabolite m3

Structural Information

Molecular Formula
C13H17ClN2O4
SMILES
C1COCC[N+]1(CCNC(=O)C2=CC(=C(C=C2)Cl)O)[O-]
InChI
InChI=1S/C13H17ClN2O4/c14-11-2-1-10(9-12(11)17)13(18)15-3-4-16(19)5-7-20-8-6-16/h1-2,9,17H,3-8H2,(H,15,18)
InChIKey
OHKQOUQLVANMJW-UHFFFAOYSA-N
Compound name
4-chloro-3-hydroxy-N-[2-(4-oxidomorpholin-4-ium-4-yl)ethyl]benzamide
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

300.08768 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 301.094956 164.2
[M+Na]+ 323.076898 168.8
[M-H]- 299.080404 166.5
[M+NH4]+ 318.121503 177.1
[M+K]+ 339.050838 160.8
[M+H-H2O]+ 283.084940 162.4
[M+HCOO]- 345.085881 176.1
[M+CH3COO]- 359.101531 188.0
[M+Na-2H]- 321.062346 170.5
[M]+ 300.08713142 160.5
[M]- 300.08822858 160.5
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.