CID 3152392

54028-76-1

Structural Information

Molecular Formula

C₁₀H₁₂N₂O

SMILES

CC1CNC2=CC=CC=C2NC1=O

InChI

InChI=1S/C10H12N2O/c1-7-6-11-8-4-2-3-5-9(8)12-10(7)13/h2-5,7,11H,6H2,1H3,(H,12,13)

InChIKey

NSAVOLZYPAFSLW-UHFFFAOYSA-N

Compound name

3-methyl-1,2,3,5-tetrahydro-1,5-benzodiazepin-4-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 5
References: 4
Patents: 176.09496 Da
Monoisotopic Mass: 1.4
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]+	177.10224	135.5
[M+Na]+	199.08418	146.0
[M+NH4]+	194.12878	142.7
[M+K]+	215.05812	141.6
[M-H]-	175.08768	136.0
[M+Na-2H]-	197.06963	140.6
[M]+	176.09441	137.0
[M]-	176.09551	137.0

Literature stripe

literature stripe

Patent stripe

patents stripe