Metabolite OR-1896

Name

OR-1896

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

IKC90B19NV

CAS number

Not Available

Weight

Average: 245.2771
Monoisotopic: 245.116426739

Chemical Formula

C₁₃H₁₅N₃O₂

InChI Key

GDZXNMWZXLDEKG-MRVPVSSYSA-N

InChI

InChI=1S/C13H15N3O2/c1-8-7-12(18)15-16-13(8)10-3-5-11(6-4-10)14-9(2)17/h3-6,8H,7H2,1-2H3,(H,14,17)(H,15,18)/t8-/m1/s1

IUPAC Name

N-{4-[(4R)-4-methyl-6-oxo-1,4,5,6-tetrahydropyridazin-3-yl]phenyl}acetamide

SMILES

C[C@@H]1CC(=O)NN=C1C1=CC=C(NC(C)=O)C=C1

Reactions

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted GC-MS Spectrum - GC-MS	Predicted GC-MS	splash10-0ue9-2790000000-3e6e8be829eb83ee0b17
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0002-0090000000-24800a2b6f19168971b5
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0006-2090000000-9b40275911a18e4e63bf
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0f6t-0490000000-c6b822df7a2fa180237b
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0f6x-4390000000-71329cbe05bca0bafbd3
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-014r-0900000000-038a4bd8fe9b4722760d
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0006-9740000000-04f7bc759741308fb43c

Chromatographic Properties

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	170.6894025	predicted	DarkChem Lite v0.1.0
[M-H]-	156.17549	predicted	DeepCCS 1.0 (2019)
[M+H]+	171.5944025	predicted	DarkChem Lite v0.1.0
[M+H]+	158.57106	predicted	DeepCCS 1.0 (2019)
[M+Na]+	171.1049025	predicted	DarkChem Lite v0.1.0
[M+Na]+	164.56306	predicted	DeepCCS 1.0 (2019)

External Links

Predicted Properties