CID 60707887

1-acetyl-1,4-diazepan-5-one

Structural Information

Molecular Formula

C₇H₁₂N₂O₂

SMILES

CC(=O)N1CCC(=O)NCC1

InChI

InChI=1S/C7H12N2O2/c1-6(10)9-4-2-7(11)8-3-5-9/h2-5H2,1H3,(H,8,11)

InChIKey

VBHHQCFPKDZJGQ-UHFFFAOYSA-N

Compound name

1-acetyl-1,4-diazepan-5-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 4
Patents: 156.08987 Da
Monoisotopic Mass: -1.3
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]+	157.09715	130.8
[M+Na]+	179.07909	138.6
[M+NH4]+	174.12369	136.5
[M+K]+	195.05303	136.2
[M-H]-	155.08259	129.6
[M+Na-2H]-	177.06454	134.2
[M]+	156.08932	131.1
[M]-	156.09042	131.1

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe