Metabolite Alprazolam benzophenone metabolite

Name

Alprazolam benzophenone metabolite

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

Not Available

CAS number

Not Available

Weight

Average: 327.77
Monoisotopic: 327.0774544

Chemical Formula

C₁₇H₁₄ClN₃O₂

InChI Key

UZEKJKOIIZBJFR-UHFFFAOYSA-N

InChI

InChI=1S/C17H14ClN3O2/c1-11-19-20-16(10-22)21(11)15-8-7-13(18)9-14(15)17(23)12-5-3-2-4-6-12/h2-9,22H,10H2,1H3

IUPAC Name

[4-(2-benzoyl-4-chlorophenyl)-5-methyl-4H-1,2,4-triazol-3-yl]methanol

SMILES

CC1=NN=C(CO)N1C1=C(C=C(Cl)C=C1)C(=O)C1=CC=CC=C1

Reactions

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-004i-0029000000-5ef28c1282e53afc462e
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-004i-0029000000-84a2eca07a49d7861635
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-001i-9071000000-3b847f7fba6b6ba516ae
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-004i-0049000000-e54e6556856575bbe3fa
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0arr-0391000000-e435f0283b94b42d7a0a
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0f89-7090000000-eb2c896c206fe2bed141

Chromatographic Properties

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	173.6367	predicted	DeepCCS 1.0 (2019)
[M+H]+	175.9947	predicted	DeepCCS 1.0 (2019)
[M+Na]+	183.45573	predicted	DeepCCS 1.0 (2019)

External Links

Predicted Properties