CID 89657

N-desmethylclobazam

Structural Information

Molecular Formula

C₁₅H₁₁ClN₂O₂

SMILES

C1C(=O)NC2=C(C=C(C=C2)Cl)N(C1=O)C3=CC=CC=C3

InChI

InChI=1S/C15H11ClN2O2/c16-10-6-7-12-13(8-10)18(11-4-2-1-3-5-11)15(20)9-14(19)17-12/h1-8H,9H2,(H,17,19)

InChIKey

RRTVVRIFVKKTJK-UHFFFAOYSA-N

Compound name

7-chloro-5-phenyl-1H-1,5-benzodiazepine-2,4-dione

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 66
References: 173
Patents: 286.0509 Da
Monoisotopic Mass: 1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	287.058176	161.6
[M+Na]+	309.040118	171.2
[M-H]-	285.043624	166.4
[M+NH4]+	304.084723	175.3
[M+K]+	325.014058	169.0
[M+H-H2O]+	269.048160	153.6
[M+HCOO]-	331.049101	174.6
[M+CH3COO]-	345.064751	172.5
[M+Na-2H]-	307.025566	166.2
[M]+	286.05035142	158.3
[M]-	286.05144858	158.3

Literature stripe

literature stripe

Patent stripe

patents stripe