Metabolite 1-hydroxymidazolam

Name

1-hydroxymidazolam

Description

Not Available

Structure

Similar Structures

Synonyms

1'-hydroxymidazolam / Alpha-hydroxymidazolam

UNII

E5142BN92Z

CAS number

Not Available

Weight

Average: 341.767
Monoisotopic: 341.073117965

Chemical Formula

C₁₈H₁₃ClFN₃O

InChI Key

QHSMEGADRFZVNE-UHFFFAOYSA-N

InChI

InChI=1S/C18H13ClFN3O/c19-11-5-6-16-14(7-11)18(13-3-1-2-4-15(13)20)22-9-12-8-21-17(10-24)23(12)16/h1-8,24H,9-10H2

IUPAC Name

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

SMILES

OCC1=NC=C2CN=C(C3=CC=CC=C3F)C3=C(C=CC(Cl)=C3)N12

Reactions

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted GC-MS Spectrum - GC-MS	Predicted GC-MS	splash10-056r-5095000000-e86a4f5a0a71a34e350b
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0006-0009000000-feabd364e0ac2fc68b26
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-00dl-0049000000-a5c3142f5a0b57059f4e
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0006-0009000000-7e041aef29d3d69458bd
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-001i-9006000000-7a6d906f0edcaa8dc429
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0gi9-0092000000-3f4c195c1942f4abf58c
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0089-6090000000-8a92266149aa7128ab1c

Chromatographic Properties

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	177.3791123	predicted	DarkChem Lite v0.1.0
[M-H]-	176.76108	predicted	DeepCCS 1.0 (2019)
[M+H]+	177.9298123	predicted	DarkChem Lite v0.1.0
[M+H]+	179.11908	predicted	DeepCCS 1.0 (2019)
[M+Na]+	177.5566123	predicted	DarkChem Lite v0.1.0
[M+Na]+	186.1469	predicted	DeepCCS 1.0 (2019)

External Links

Predicted Properties