CID 13428532

1,4-diazepan-2-one

Structural Information

Molecular Formula

C₅H₁₀N₂O

SMILES

C1CNCC(=O)NC1

InChI

InChI=1S/C5H10N2O/c8-5-4-6-2-1-3-7-5/h6H,1-4H2,(H,7,8)

InChIKey

DRRVROVYLJHJIV-UHFFFAOYSA-N

Compound name

1,4-diazepan-2-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 4
References: 833
Patents: 114.079315 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]+	115.08659	120.5
[M+Na]+	137.06853	128.5
[M+NH4]+	132.11314	127.1
[M+K]+	153.04247	125.6
[M-H]-	113.07204	119.8
[M+Na-2H]-	135.05398	125.0
[M]+	114.07877	121.1
[M]-	114.07986	121.1

Literature stripe

literature stripe

Patent stripe

patents stripe