Metabolite 2-oxobrimonidine

Name

2-oxobrimonidine

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

Not Available

CAS number

Not Available

Weight

Average: 308.134
Monoisotopic: 307.006872614

Chemical Formula

C₁₁H₁₀BrN₅O

InChI Key

BUVCZMAMYHMOPB-UHFFFAOYSA-N

InChI

InChI=1S/C11H10BrN5O/c12-9-6(17-11-13-3-4-14-11)1-2-7-10(9)15-5-8(18)16-7/h1-2,5H,3-4H2,(H,16,18)(H2,13,14,17)

IUPAC Name

5-bromo-6-[(4,5-dihydro-1H-imidazol-2-yl)amino]-1,2-dihydroquinoxalin-2-one

SMILES

BrC1=C(NC2=NCCN2)C=CC2=C1N=CC(=O)N2

Reactions

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted GC-MS Spectrum - GC-MS	Predicted GC-MS	splash10-0fw9-1190000000-3c118cb8c426c950f319
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0a4i-0009000000-3a21420c35e305bbf3fd
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0a4i-1009000000-7ddf3b9fa104d2dc5fd1
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0a4i-0019000000-3d4f38239a8953d2c5c0
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0bvi-4096000000-e570f836a972fd583daf
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-01r6-0290000000-a513ea5904ecc41242a2
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0006-9020000000-68474898923f3c97e4d6

Chromatographic Properties

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	163.5009842	predicted	DarkChem Lite v0.1.0
[M-H]-	148.5135	predicted	DeepCCS 1.0 (2019)
[M+H]+	164.1200842	predicted	DarkChem Lite v0.1.0
[M+H]+	150.8715	predicted	DeepCCS 1.0 (2019)
[M+Na]+	163.5519842	predicted	DarkChem Lite v0.1.0
[M+Na]+	156.96465	predicted	DeepCCS 1.0 (2019)

External Links

Predicted Properties