CID 19868

3967-01-9

Structural Information

Molecular Formula

C₁₀H₁₂N₂O

SMILES

CC1CC(=O)NC2=CC=CC=C2N1

InChI

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

InChIKey

BBPWQLMHOSRDMA-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 10
References: 20
Patents: 176.09496 Da
Monoisotopic Mass: 1.2
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