CID 75481334

5-(hydroxymethyl)azepan-2-one

Structural Information

Molecular Formula

C₇H₁₃NO₂

SMILES

C1CC(=O)NCCC1CO

InChI

InChI=1S/C7H13NO2/c9-5-6-1-2-7(10)8-4-3-6/h6,9H,1-5H2,(H,8,10)

InChIKey

XGNJOEURYURXAW-UHFFFAOYSA-N

Compound name

5-(hydroxymethyl)azepan-2-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 2
Patents: 143.09464 Da
Monoisotopic Mass: -0.5
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]+	144.10192	127.2
[M+Na]+	166.08386	134.9
[M+NH4]+	161.12846	133.7
[M+K]+	182.05780	132.0
[M-H]-	142.08736	126.7
[M+Na-2H]-	164.06931	130.9
[M]+	143.09409	127.8
[M]-	143.09519	127.8

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe