Metabolite OR-1855

Name

OR-1855

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

Not Available

CAS number

Not Available

Weight

Average: 203.2404
Monoisotopic: 203.105862053

Chemical Formula

C₁₁H₁₃N₃O

InChI Key

GDMRFHZLKNYRRO-SSDOTTSWSA-N

InChI

InChI=1S/C11H13N3O/c1-7-6-10(15)13-14-11(7)8-2-4-9(12)5-3-8/h2-5,7H,6,12H2,1H3,(H,13,15)/t7-/m1/s1

IUPAC Name

(5R)-6-(4-aminophenyl)-5-methyl-2,3,4,5-tetrahydropyridazin-3-one

SMILES

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

Reactions

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted GC-MS Spectrum - GC-MS	Predicted GC-MS	splash10-001j-1900000000-cbf8f6c21b8ef02866fc
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0udi-0090000000-a37f949e3a38c89fe9af
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0udi-1390000000-38f22190e9d364a93f97
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0udi-0960000000-e969876c2361ccabd1b9
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0gc3-9740000000-9ef3b16d37e44a6d6da8
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-00l2-0900000000-c64cdc317ba0eaee0bb0
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-015c-2900000000-c313cae734e1905f9d30

Chromatographic Properties

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	154.5208862	predicted	DarkChem Lite v0.1.0
[M-H]-	145.89803	predicted	DeepCCS 1.0 (2019)
[M+H]+	153.6538862	predicted	DarkChem Lite v0.1.0
[M+H]+	148.29356	predicted	DeepCCS 1.0 (2019)
[M+Na]+	154.4632862	predicted	DarkChem Lite v0.1.0
[M+Na]+	154.20612	predicted	DeepCCS 1.0 (2019)

External Links

Predicted Properties