CID 708826

Brn 4526012

Structural Information

Molecular Formula

C₁₈H₁₈N₂O₂

SMILES

CC(=O)N1CCC(=O)N(C2=CC=CC=C21)CC3=CC=CC=C3

InChI

InChI=1S/C18H18N2O2/c1-14(21)19-12-11-18(22)20(13-15-7-3-2-4-8-15)17-10-6-5-9-16(17)19/h2-10H,11-13H2,1H3

InChIKey

DSNNWAXKLWHJRH-UHFFFAOYSA-N

Compound name

1-acetyl-5-benzyl-2,3-dihydro-1,5-benzodiazepin-4-one

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 3
References: 0
Patents: 294.13684 Da
Monoisotopic Mass: 1.8
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]+	295.144116	167.6
[M+Na]+	317.126058	173.8
[M-H]-	293.129564	173.3
[M+NH4]+	312.170663	180.4
[M+K]+	333.099998	173.5
[M+H-H2O]+	277.134100	159.0
[M+HCOO]-	339.135041	184.3
[M+CH3COO]-	353.150691	177.7
[M+Na-2H]-	315.111506	171.1
[M]+	294.13629142	164.0
[M]-	294.13738858	164.0

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.