Metabolite Phthalazinone

Name

Phthalazinone

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

463ZJB0EI2

CAS number

Not Available

Weight

Average: 146.149
Monoisotopic: 146.048012821

Chemical Formula

C₈H₆N₂O

InChI Key

IJAPPYDYQCXOEF-UHFFFAOYSA-N

InChI

InChI=1S/C8H6N2O/c11-8-7-4-2-1-3-6(7)5-9-10-8/h1-5H,(H,10,11)

IUPAC Name

1,2-dihydrophthalazin-1-one

SMILES

O=C1NN=CC2=CC=CC=C12

Reactions

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0002-0900000000-2b90db26a5a1b53d507e
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0002-0900000000-4bd619f2da3e7489cdd3
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0002-1900000000-1f880e85c7815c60a482
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0002-1900000000-db75825a4159a4c2600e
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0i2c-9000000000-aec88bc3e176fcc3cf2e
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0006-9400000000-58a88dd7856909a93d38

Chromatographic Properties

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	127.5799831	predicted	DarkChem Lite v0.1.0
[M-H]-	123.84891	predicted	DeepCCS 1.0 (2019)
[M+H]+	127.9823831	predicted	DarkChem Lite v0.1.0
[M+H]+	127.44969	predicted	DeepCCS 1.0 (2019)
[M+Na]+	127.3920831	predicted	DarkChem Lite v0.1.0
[M+Na]+	136.40791	predicted	DeepCCS 1.0 (2019)

External Links

Predicted Properties