CID 21083258

384832-05-7

Structural Information

Molecular Formula

C₁₀H₁₂N₂O

SMILES

CN1C(=O)CCNC2=CC=CC=C21

InChI

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

InChIKey

IWHJGOLLYAXMLD-UHFFFAOYSA-N

Compound name

5-methyl-2,3-dihydro-1H-1,5-benzodiazepin-4-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 33
Patents: 176.09496 Da
Monoisotopic Mass: 1.0
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	134.3
[M+Na]+	199.08418	141.1
[M-H]-	175.08768	136.1
[M+NH4]+	194.12878	151.3
[M+K]+	215.05812	141.7
[M+H-H2O]+	159.09222	127.7
[M+HCOO]-	221.09316	151.5
[M+CH3COO]-	235.10881	146.1
[M+Na-2H]-	197.06963	141.1
[M]+	176.09441	128.4
[M]-	176.09551	128.4

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe