Metabolite 1'-hydroxytriazolam

Name

1'-hydroxytriazolam

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

J53Y2M2SAH

CAS number

Not Available

Weight

Average: 359.209
Monoisotopic: 358.03881644

Chemical Formula

C₁₇H₁₂Cl₂N₄O

InChI Key

BHUYWUDMVCLHND-UHFFFAOYSA-N

InChI

InChI=1S/C17H12Cl2N4O/c18-10-5-6-14-12(7-10)17(11-3-1-2-4-13(11)19)20-8-15-21-22-16(9-24)23(14)15/h1-7,24H,8-9H2

IUPAC Name

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

SMILES

OCC1=NN=C2CN=C(C3=CC=CC=C3Cl)C3=C(C=CC(Cl)=C3)N12

Reactions

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted GC-MS Spectrum - GC-MS	Predicted GC-MS	splash10-05fv-5079000000-9bce2efb1de4b4647cba
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0a4i-0009000000-2010e9a5a7cfc1eecfe5
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-052r-0089000000-eb07c0a68481ba1266c6
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0a4i-0009000000-2093a9296eff059cadc9
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-001i-9012000000-0896652997ebb593d5cf
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-000i-0092000000-4bd838a3377774e89cf5
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-001i-9041000000-bb5478a303f6703f5091

Chromatographic Properties

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	177.6832872	predicted	DarkChem Lite v0.1.0
[M-H]-	174.82668	predicted	DeepCCS 1.0 (2019)
[M+H]+	178.2356872	predicted	DarkChem Lite v0.1.0
[M+H]+	177.18468	predicted	DeepCCS 1.0 (2019)
[M+Na]+	177.9980872	predicted	DarkChem Lite v0.1.0
[M+Na]+	184.21999	predicted	DeepCCS 1.0 (2019)

External Links

Predicted Properties