Metabolite 4'-hydroxytrazodone

Name

4'-hydroxytrazodone

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

U3ZBN4W677

CAS number

Not Available

Weight

Average: 387.863
Monoisotopic: 387.14620268

Chemical Formula

C₁₉H₂₂ClN₅O₂

InChI Key

FNUZSRSXQFIOPL-UHFFFAOYSA-N

InChI

InChI=1S/C19H22ClN5O2/c20-16-14-15(5-6-17(16)26)23-12-10-22(11-13-23)7-3-9-25-19(27)24-8-2-1-4-18(24)21-25/h1-2,4-6,8,14,26H,3,7,9-13H2

IUPAC Name

2-{3-[4-(3-chloro-4-hydroxyphenyl)piperazin-1-yl]propyl}-2H,3H-[1,2,4]triazolo[4,3-a]pyridin-3-one

SMILES

OC1=C(Cl)C=C(C=C1)N1CCN(CCCN2N=C3C=CC=CN3C2=O)CC1

Reactions

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted GC-MS Spectrum - GC-MS	Predicted GC-MS	splash10-06vi-1960000000-1eb48f83823476f0dc66
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-000i-0009000000-36e6de0082590f48afd5
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-000i-1019000000-f180348a38245cc8290a
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-000i-0019000000-2f66ccd591e2d73f4306
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-000i-2019000000-6a5575df09b18640db81
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-01ot-1593000000-eb6387e88a351a7051cf
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-03di-1493000000-e9547f7ba93603537e83

Chromatographic Properties

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	204.1861668	predicted	DarkChem Lite v0.1.0
[M-H]-	184.30077	predicted	DeepCCS 1.0 (2019)
[M+H]+	204.3549668	predicted	DarkChem Lite v0.1.0
[M+H]+	186.65877	predicted	DeepCCS 1.0 (2019)
[M+Na]+	204.0145668	predicted	DarkChem Lite v0.1.0
[M+Na]+	193.82095	predicted	DeepCCS 1.0 (2019)

External Links

Predicted Properties