Metabolite N-Desmethylindiplon

Name

N-Desmethylindiplon

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

Not Available

CAS number

Not Available

Weight

Average: 362.41
Monoisotopic: 362.083746881

Chemical Formula

C₁₉H₁₄N₄O₂S

InChI Key

KZQWYRRAKXJLDE-UHFFFAOYSA-N

InChI

InChI=1S/C19H14N4O2S/c1-12(24)22-14-5-2-4-13(10-14)16-7-8-20-19-15(11-21-23(16)19)18(25)17-6-3-9-26-17/h2-11H,1H3,(H,22,24)

IUPAC Name

N-{3-[3-(thiophene-2-carbonyl)pyrazolo[1,5-a]pyrimidin-7-yl]phenyl}acetamide

SMILES

[H]C1=C([H])C([H])=C(S1)C(=O)C1=C2N=C([H])C([H])=C(N2N=C1[H])C1=C([H])C([H])=C([H])C(NC(=O)C([H])([H])[H])=C1[H]

Reactions

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-03di-0009000000-4b102849e104621cd07a
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-03xr-0009000000-e76339eed593fde3d6d4
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-03di-0009000000-cfa766aab8eb8f4740da
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-03xr-0009000000-49ea70ec82dc0fa7a4ae
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-000i-0094000000-0aaa75f9c3ed3943b346
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-02dr-0093000000-1d8e90b568b2660b5ccc

Chromatographic Properties

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	191.11322	predicted	DeepCCS 1.0 (2019)
[M+H]+	193.00864	predicted	DeepCCS 1.0 (2019)
[M+Na]+	198.89316	predicted	DeepCCS 1.0 (2019)

External Links

Predicted Properties