CID 73334942

Diazepinone derivative 3

Structural Information

Molecular Formula

C₁₈H₁₆N₂O₂S

SMILES

COC1=CC=CC2=C1CCN3C2=CC(=NCC3=O)C4=CC=CS4

InChI

InChI=1S/C18H16N2O2S/c1-22-16-5-2-4-12-13(16)7-8-20-15(12)10-14(19-11-18(20)21)17-6-3-9-23-17/h2-6,9-10H,7-8,11H2,1H3

InChIKey

ZCPJZMIIRATEAI-UHFFFAOYSA-N

Compound name

9-methoxy-2-thiophen-2-yl-7,8-dihydro-4H-[1,4]diazepino[7,1-a]isoquinolin-5-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 18
Patents: 324.09326 Da
Monoisotopic Mass: 2.8
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]+	325.100536	176.8
[M+Na]+	347.082478	185.2
[M-H]-	323.085984	184.2
[M+NH4]+	342.127083	192.0
[M+K]+	363.056418	183.5
[M+H-H2O]+	307.090520	169.6
[M+HCOO]-	369.091461	190.2
[M+CH3COO]-	383.107111	187.2
[M+Na-2H]-	345.067926	177.8
[M]+	324.09271142	176.7
[M]-	324.09380858	176.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe