CID 37725

37388-25-3

Structural Information

Molecular Formula

C₁₆H₁₃ClN₂O

SMILES

CN1C(=O)CC2=C(C=C(C=C2)Cl)C(=N1)C3=CC=CC=C3

InChI

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

InChIKey

LLOVZVVFDZKHKI-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 284.07166 Da
Monoisotopic Mass: 3.4
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