Metabolite 2-Oxoquazepam

Name

2-Oxoquazepam

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

8T62S796K7

CAS number

Not Available

Weight

Average: 370.73
Monoisotopic: 370.0496033

Chemical Formula

C₁₇H₁₁ClF₄N₂O

InChI Key

YFSXBSRGIRSXAD-UHFFFAOYSA-N

InChI

InChI=1S/C17H11ClF4N2O/c18-10-5-6-14-12(7-10)16(11-3-1-2-4-13(11)19)23-8-15(25)24(14)9-17(20,21)22/h1-7H,8-9H2

IUPAC Name

7-chloro-5-(2-fluorophenyl)-1-(2,2,2-trifluoroethyl)-2,3-dihydro-1H-1,4-benzodiazepin-2-one

SMILES

FC1=C(C=CC=C1)C1=NCC(=O)N(CC(F)(F)F)C2=C1C=C(Cl)C=C2

Reactions

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-00di-0009000000-78a089f295491e0795dd
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-014i-0009000000-ac20fbb0f3b736141c48
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-00di-0009000000-e03ac945faeab8ae3dbd
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-014i-0009000000-c4406943970761c0d120
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0ul0-0539000000-606f4b6d54fcd9d342bc
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-015i-3059000000-f0acb9361f682037d741

Chromatographic Properties

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	178.07893	predicted	DeepCCS 1.0 (2019)
[M+H]+	180.43695	predicted	DeepCCS 1.0 (2019)
[M+Na]+	187.59746	predicted	DeepCCS 1.0 (2019)

External Links

Predicted Properties