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]+ 301.09496 164.2
[M+Na]+ 323.07690 168.8
[M-H]- 299.08040 166.5
[M+NH4]+ 318.12150 177.1
[M+K]+ 339.05084 160.8
[M+H-H2O]+ 283.08494 162.4
[M+HCOO]- 345.08588 176.1
[M+CH3COO]- 359.10153 188.0
[M+Na-2H]- 321.06235 170.5
[M]+ 300.08713 160.5
[M]- 300.08823 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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.