Metabolite 4-hydroxy-estazolam

Name

4-hydroxy-estazolam

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

5EMY6HB5FL

CAS number

Not Available

Weight

Average: 310.738
Monoisotopic: 310.062138701

Chemical Formula

C₁₆H₁₁ClN₄O

InChI Key

LJIJJCXFWLORDQ-UHFFFAOYSA-N

InChI

InChI=1S/C16H11ClN4O/c17-11-6-7-13-12(8-11)14(10-4-2-1-3-5-10)19-16(22)15-20-18-9-21(13)15/h1-9,16,22H

IUPAC Name

12-chloro-9-phenyl-2,4,5,8-tetraazatricyclo[8.4.0.0^{2,6}]tetradeca-1(10),3,5,8,11,13-hexaen-7-ol

SMILES

OC1N=C(C2=CC=CC=C2)C2=C(C=CC(Cl)=C2)N2C=NN=C12

Reactions

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted GC-MS Spectrum - GC-MS	Predicted GC-MS	splash10-00pj-5490000000-44347329267f2821b6f3
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-03di-0009000000-44794878d58433f8b44d
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-053r-4059000000-5dc09786c7516e1f3fd0
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-03di-0009000000-e96c0ba44bc14b6df001
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0a59-2069000000-9aec0f7d8b58be73b428
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0ktf-0190000000-17db8205a0e88786f913
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0ue9-2190000000-0ce43475153d05d4df7a

Chromatographic Properties

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	172.0814787	predicted	DarkChem Lite v0.1.0
[M-H]-	162.95108	predicted	DeepCCS 1.0 (2019)
[M+H]+	172.1863787	predicted	DarkChem Lite v0.1.0
[M+H]+	165.3091	predicted	DeepCCS 1.0 (2019)
[M+Na]+	172.1289787	predicted	DarkChem Lite v0.1.0
[M+Na]+	172.06093	predicted	DeepCCS 1.0 (2019)

External Links

Predicted Properties