CID 45117250

7-methyl-1,4-diazepan-5-one

Structural Information

Molecular Formula

C₆H₁₂N₂O

SMILES

CC1CC(=O)NCCN1

InChI

InChI=1S/C6H12N2O/c1-5-4-6(9)8-3-2-7-5/h5,7H,2-4H2,1H3,(H,8,9)

InChIKey

BJPCEVKBOAXMAH-UHFFFAOYSA-N

Compound name

7-methyl-1,4-diazepan-5-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 47
Patents: 128.09496 Da
Monoisotopic Mass: -0.7
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]+	129.10224	124.5
[M+Na]+	151.08418	132.6
[M+NH4]+	146.12878	130.9
[M+K]+	167.05812	129.7
[M-H]-	127.08768	123.7
[M+Na-2H]-	149.06963	128.5
[M]+	128.09441	125.1
[M]-	128.09551	125.1

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe