CID 3046344

61983-99-1

Structural Information

Molecular Formula

C₁₆H₁₃ClN₂O₂

SMILES

COC1(C2=C(C=CC(=C2)Cl)NC(=O)C=N1)C3=CC=CC=C3

InChI

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

InChIKey

MVINBWPQNGFIJM-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 1
Patents: 300.06656 Da
Monoisotopic Mass: 2.7
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]+	301.07384	163.6
[M+Na]+	323.05578	177.9
[M+NH4]+	318.10038	172.4
[M+K]+	339.02972	169.4
[M-H]-	299.05928	166.8
[M+Na-2H]-	321.04123	173.1
[M]+	300.06601	167.1
[M]-	300.06711	167.1

Literature stripe

literature stripe

Patent stripe

patents stripe