Metabolite 3-oxobrimonidine

Name

3-oxobrimonidine

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

Not Available

CAS number

Not Available

Weight

Average: 310.15
Monoisotopic: 309.022522678

Chemical Formula

C₁₁H₁₂BrN₅O

InChI Key

VYULKJXHCILWPG-UHFFFAOYSA-N

InChI

InChI=1S/C11H12BrN5O/c12-9-6(16-11-13-3-4-14-11)1-2-7-10(9)17-8(18)5-15-7/h1-2,15H,3-5H2,(H,17,18)(H2,13,14,16)

IUPAC Name

8-bromo-7-[(4,5-dihydro-1H-imidazol-2-yl)amino]-3,4-dihydroquinoxalin-2-ol

SMILES

OC1=NC2=C(NC1)C=CC(NC1=NCCN1)=C2Br

Reactions

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted GC-MS Spectrum - GC-MS	Predicted GC-MS	splash10-00lu-2290000000-3ac08fbb53e1f786a9b5
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-03di-0009000000-8cabe72335f718996fd3
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0a4i-0009000000-bf8ef14af5c2b88c8341
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-03di-0019000000-07af962dbc4841f6f677
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0a4i-3098000000-de2b40bb0ce35608e63d
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-00lr-0190000000-e8e7a67e8b7757fa1f40
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-004i-9210000000-c02ae99d1263e7918ed8

Chromatographic Properties

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	164.8948976	predicted	DarkChem Lite v0.1.0
[M-H]-	148.19508	predicted	DeepCCS 1.0 (2019)
[M+H]+	165.9235976	predicted	DarkChem Lite v0.1.0
[M+H]+	150.55307	predicted	DeepCCS 1.0 (2019)
[M+Na]+	165.1808976	predicted	DarkChem Lite v0.1.0
[M+Na]+	156.64622	predicted	DeepCCS 1.0 (2019)

External Links

Predicted Properties