Metabolite Letrozole ketone analog metabolite

Name

Letrozole ketone analog metabolite

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

LDF6VS0MD5

CAS number

Not Available

Weight

Average: 232.242
Monoisotopic: 232.063662886

Chemical Formula

C₁₅H₈N₂O

InChI Key

UKOXPTLWNQHMJV-UHFFFAOYSA-N

InChI

InChI=1S/C15H8N2O/c16-9-11-1-5-13(6-2-11)15(18)14-7-3-12(10-17)4-8-14/h1-8H

IUPAC Name

4-(4-cyanobenzoyl)benzonitrile

SMILES

O=C(C1=CC=C(C=C1)C#N)C1=CC=C(C=C1)C#N

Reactions

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-001i-0090000000-74cfb52bd2c11af94ad7
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-001i-0090000000-4fc958586c0bcde4f96d
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-001i-0290000000-6ac96f30c473428e0e80
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-001i-0190000000-69966fb5f076c02b3743
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-03di-9510000000-b23e0545c56b491a10ab
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0udi-0930000000-5cd93a2f7425794a12a9

Chromatographic Properties

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	169.536221	predicted	DarkChem Lite v0.1.0
[M-H]-	153.75696	predicted	DeepCCS 1.0 (2019)
[M+H]+	170.450521	predicted	DarkChem Lite v0.1.0
[M+H]+	156.11494	predicted	DeepCCS 1.0 (2019)
[M+Na]+	170.428221	predicted	DarkChem Lite v0.1.0
[M+Na]+	162.2081	predicted	DeepCCS 1.0 (2019)

External Links

Predicted Properties