Metabolite 4'-hydroxyclobazam

Name

4'-hydroxyclobazam

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

ECC73ABC7G

CAS number

Not Available

Weight

Average: 316.739
Monoisotopic: 316.061469999

Chemical Formula

C₁₆H₁₃ClN₂O₃

InChI Key

NKSXJAYACJZMBM-UHFFFAOYSA-N

InChI

InChI=1S/C16H13ClN2O3/c1-18-13-7-2-10(17)8-14(13)19(16(22)9-15(18)21)11-3-5-12(20)6-4-11/h2-8,20H,9H2,1H3

IUPAC Name

7-chloro-5-(4-hydroxyphenyl)-1-methyl-2,3,4,5-tetrahydro-1H-1,5-benzodiazepine-2,4-dione

SMILES

CN1C2=C(C=C(Cl)C=C2)N(C2=CC=C(O)C=C2)C(=O)CC1=O

Reactions

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted GC-MS Spectrum - GC-MS	Predicted GC-MS	splash10-007a-0290000000-b6e73bb5e664436c6430
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-014i-0029000000-19798394dab1123d43dd
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-014i-0009000000-63063a163a6c7f18a331
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-014i-0049000000-0d884063b94ebfa7d3ce
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-014j-2059000000-916a151a88f8c1d6d285
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0bt9-0980000000-46c017c639821723fe44
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0002-3090000000-7bce1c6b2dc3535f399a

Chromatographic Properties

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	173.9352202	predicted	DarkChem Lite v0.1.0
[M-H]-	168.86092	predicted	DeepCCS 1.0 (2019)
[M+H]+	175.3426202	predicted	DarkChem Lite v0.1.0
[M+H]+	171.2189	predicted	DeepCCS 1.0 (2019)
[M+Na]+	174.2412202	predicted	DarkChem Lite v0.1.0
[M+Na]+	177.31206	predicted	DeepCCS 1.0 (2019)

External Links

Predicted Properties