Metabolite 4-hydroxymidazolam

Name

4-hydroxymidazolam

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

LIW2RH792R

CAS number

Not Available

Weight

Average: 341.767
Monoisotopic: 341.073117965

Chemical Formula

C₁₈H₁₃ClFN₃O

InChI Key

ZYISITHKPKHPKG-UHFFFAOYSA-N

InChI

InChI=1S/C18H13ClFN3O/c1-10-21-9-16-18(24)22-17(12-4-2-3-5-14(12)20)13-8-11(19)6-7-15(13)23(10)16/h2-9,18,24H,1H3

IUPAC Name

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

SMILES

CC1=NC=C2C(O)N=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	splash10-06rx-8369000000-46f68cf22df7c77d36de
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0006-0009000000-e11cbf41eb170e5bce8d
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-00di-0009000000-f9f51fdec89e5e570a79
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0006-3019000000-d1e961954f1cc8c2dc91
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-006x-0009000000-9ae09d03c5b622f775ee
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-001i-9063000000-181aa07ae5693e3b1ad0
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0fer-2179000000-e85e9e2a8bbc31549ca3

Chromatographic Properties

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	177.8103123	predicted	DarkChem Lite v0.1.0
[M-H]-	177.44121	predicted	DeepCCS 1.0 (2019)
[M+H]+	178.2037123	predicted	DarkChem Lite v0.1.0
[M+H]+	179.79921	predicted	DeepCCS 1.0 (2019)
[M+Na]+	178.1574123	predicted	DarkChem Lite v0.1.0
[M+Na]+	186.81744	predicted	DeepCCS 1.0 (2019)

External Links

Predicted Properties