Metabolite 4-hydroxytriazolam

Name

4-hydroxytriazolam

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

8E3DYR85DH

CAS number

Not Available

Weight

Average: 359.209
Monoisotopic: 358.03881644

Chemical Formula

C₁₇H₁₂Cl₂N₄O

InChI Key

YUQRFPYHTPARRM-UHFFFAOYSA-N

InChI

InChI=1S/C17H12Cl2N4O/c1-9-21-22-16-17(24)20-15(11-4-2-3-5-13(11)19)12-8-10(18)6-7-14(12)23(9)16/h2-8,17,24H,1H3

IUPAC Name

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

SMILES

CC1=NN=C2C(O)N=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	splash10-009x-8297000000-7c97e6bdc5e8946ef42e
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0a4i-0009000000-6e5a622f7eba9c6be631
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0a4i-0019000000-70c570dd795e482e56ee
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0a59-4009000000-d019c9a26fb5ce7fe96c
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0a4i-0009000000-c6bf91f6a7a04e37595a
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-001i-9041000000-701180f72e782f192be0
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0v09-1039000000-7a22584d102eafef400d

Chromatographic Properties

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	177.9556872	predicted	DarkChem Lite v0.1.0
[M-H]-	175.45293	predicted	DeepCCS 1.0 (2019)
[M+H]+	177.7398872	predicted	DarkChem Lite v0.1.0
[M+H]+	177.81093	predicted	DeepCCS 1.0 (2019)
[M+Na]+	178.0412872	predicted	DarkChem Lite v0.1.0
[M+Na]+	184.75607	predicted	DeepCCS 1.0 (2019)

External Links

Predicted Properties