CID 59657951

1909319-16-9

Structural Information

Molecular Formula

C₆H₁₂N₂O

SMILES

C1CC(=O)NCCC1N

InChI

InChI=1S/C6H12N2O/c7-5-1-2-6(9)8-4-3-5/h5H,1-4,7H2,(H,8,9)

InChIKey

LXBNYTBIHFKCEQ-UHFFFAOYSA-N

Compound name

5-aminoazepan-2-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 38
Patents: 128.09496 Da
Monoisotopic Mass: -0.9
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]+	129.102236	123.0
[M+Na]+	151.084178	126.6
[M-H]-	127.087684	124.2
[M+NH4]+	146.128783	141.0
[M+K]+	167.058118	129.4
[M+H-H2O]+	111.092220	116.9
[M+HCOO]-	173.093161	141.5
[M+CH3COO]-	187.108811	172.2
[M+Na-2H]-	149.069626	127.6
[M]+	128.09441142	112.7
[M]-	128.09550858	112.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe