Metabolite Moclobemide M9

Name

Moclobemide M9

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

92HJ692NVA

CAS number

Not Available

Weight

Average: 213.62
Monoisotopic: 213.0192708

Chemical Formula

C₉H₈ClNO₃

InChI Key

COYZIYOEXGRBHQ-UHFFFAOYSA-N

InChI

InChI=1S/C9H8ClNO3/c10-7-3-1-6(2-4-7)9(14)11-5-8(12)13/h1-4H,5H2,(H,11,14)(H,12,13)

IUPAC Name

2-[(4-chlorophenyl)formamido]acetic acid

SMILES

OC(=O)CNC(=O)C1=CC=C(Cl)C=C1

Reactions

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-000i-0920000000-b0343218700ebc4dc9b2
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-02t9-0930000000-322fbf305cfc6f3ec35c
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-000i-1900000000-46496004d16f6c337922
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-03l0-9700000000-694184cffb15a038634b
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-052r-0900000000-d28d357894c155473c13
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-001i-9100000000-712ad711a04a0710b359

Chromatographic Properties

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	138.77426	predicted	DeepCCS 1.0 (2019)
[M+H]+	141.16982	predicted	DeepCCS 1.0 (2019)
[M+Na]+	148.42757	predicted	DeepCCS 1.0 (2019)

External Links

Predicted Properties