CID 2789

Clobazam

Structural Information

Molecular Formula

C₁₆H₁₃ClN₂O₂

SMILES

CN1C(=O)CC(=O)N(C2=C1C=CC(=C2)Cl)C3=CC=CC=C3

InChI

InChI=1S/C16H13ClN2O2/c1-18-13-8-7-11(17)9-14(13)19(16(21)10-15(18)20)12-5-3-2-4-6-12/h2-9H,10H2,1H3

InChIKey

CXOXHMZGEKVPMT-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

8
Annotation Hits: 780
References: 14417
Patents: 300.06656 Da
Monoisotopic Mass: 2.1
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]+	301.073836	165.4
[M+Na]+	323.055778	175.8
[M-H]-	299.059284	171.6
[M+NH4]+	318.100383	179.5
[M+K]+	339.029718	174.3
[M+H-H2O]+	283.063820	157.0
[M+HCOO]-	345.064761	179.4
[M+CH3COO]-	359.080411	176.8
[M+Na-2H]-	321.041226	169.2
[M]+	300.06601142	164.5
[M]-	300.06710858	164.5

Literature stripe

literature stripe

Patent stripe

patents stripe