CID 139016620

7-oxo-1,4-diazepane-5-carboxamide

Structural Information

Molecular Formula

C₆H₁₁N₃O₂

SMILES

C1CNC(=O)CC(N1)C(=O)N

InChI

InChI=1S/C6H11N3O2/c7-6(11)4-3-5(10)9-2-1-8-4/h4,8H,1-3H2,(H2,7,11)(H,9,10)

InChIKey

RUZDZKUNYQUIKL-UHFFFAOYSA-N

Compound name

7-oxo-1,4-diazepane-5-carboxamide

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 157.08513 Da
Monoisotopic Mass: -2.2
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]+	158.092406	130.3
[M+Na]+	180.074348	133.7
[M-H]-	156.077854	129.0
[M+NH4]+	175.118953	145.1
[M+K]+	196.048288	136.3
[M+H-H2O]+	140.082390	122.7
[M+HCOO]-	202.083331	145.6
[M+CH3COO]-	216.098981	174.6
[M+Na-2H]-	178.059796	133.3
[M]+	157.08458142	118.9
[M]-	157.08567858	118.9

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.