Metabolite desmethyladinazolam

Name

desmethyladinazolam

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

Not Available

CAS number

Not Available

Weight

Average: 323.78
Monoisotopic: 323.09377318

Chemical Formula

C₁₇H₁₄ClN₅

InChI Key

IITNCTOGXYNNRY-UHFFFAOYSA-N

InChI

InChI=1S/C17H14ClN5/c18-12-6-7-14-13(8-12)17(11-4-2-1-3-5-11)20-10-16-22-21-15(9-19)23(14)16/h1-8H,9-10,19H2

IUPAC Name

1-{12-chloro-9-phenyl-2,4,5,8-tetraazatricyclo[8.4.0.0^{2,6}]tetradeca-1(10),3,5,8,11,13-hexaen-3-yl}methanamine

SMILES

NCC1=NN=C2CN=C(C3=CC=CC=C3)C3=C(C=CC(Cl)=C3)N12

Reactions

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted GC-MS Spectrum - GC-MS	Predicted GC-MS	splash10-053v-6092000000-6eecf8822b2572c1b12c
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-00di-0009000000-c83313390707a44acf2d
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-00xr-0069000000-0a3e58ec1b08e09be145
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0089-9004000000-bc9d80b4b829aa6be5ea
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-05fr-0009000000-a9c8683b5c2a0c92316a
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-001i-9070000000-6fe03f31777f0c099346
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0a4i-0090000000-fa067e29788ca6c9ca82

Chromatographic Properties

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	177.232432	predicted	DarkChem Lite v0.1.0
[M-H]-	171.70909	predicted	DeepCCS 1.0 (2019)
[M+H]+	177.957532	predicted	DarkChem Lite v0.1.0
[M+H]+	174.0671	predicted	DeepCCS 1.0 (2019)
[M+Na]+	177.533932	predicted	DarkChem Lite v0.1.0
[M+Na]+	181.08148	predicted	DeepCCS 1.0 (2019)

External Links

Predicted Properties