CID 3016

Diazepam

Structural Information

Molecular Formula

C₁₆H₁₃ClN₂O

SMILES

CN1C(=O)CN=C(C2=C1C=CC(=C2)Cl)C3=CC=CC=C3

InChI

InChI=1S/C16H13ClN2O/c1-19-14-8-7-12(17)9-13(14)16(18-10-15(19)20)11-5-3-2-4-6-11/h2-9H,10H2,1H3

InChIKey

AAOVKJBEBIDNHE-UHFFFAOYSA-N

Compound name

7-chloro-1-methyl-5-phenyl-3H-1,4-benzodiazepin-2-one

Related CIDs

2D Structure

compound 2d structure

9
Annotation Hits: 22179
References: 130596
Patents: 284.07166 Da
Monoisotopic Mass: 3.0
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]+	285.07894	162.2
[M+Na]+	307.06088	172.6
[M-H]-	283.06438	168.3
[M+NH4]+	302.10548	176.8
[M+K]+	323.03482	170.6
[M+H-H2O]+	267.06892	153.8
[M+HCOO]-	329.06986	177.2
[M+CH3COO]-	343.08551	173.8
[M+Na-2H]-	305.04633	167.6
[M]+	284.07111	161.5
[M]-	284.07221	161.5

Literature stripe

literature stripe

Patent stripe

patents stripe