CID 58336264

1-(1,4-oxazepan-4-yl)ethan-1-one

Structural Information

Molecular Formula

C₇H₁₃NO₂

SMILES

CC(=O)N1CCCOCC1

InChI

InChI=1S/C7H13NO2/c1-7(9)8-3-2-5-10-6-4-8/h2-6H2,1H3

InChIKey

BBFXVZIBSQSSNM-UHFFFAOYSA-N

Compound name

1-(1,4-oxazepan-4-yl)ethanone

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 39
Patents: 143.09464 Da
Monoisotopic Mass: -0.3
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]+	144.10192	123.6
[M+Na]+	166.08386	127.0
[M-H]-	142.08736	126.8
[M+NH4]+	161.12846	140.8
[M+K]+	182.05780	132.2
[M+H-H2O]+	126.09190	117.5
[M+HCOO]-	188.09284	141.3
[M+CH3COO]-	202.10849	174.6
[M+Na-2H]-	164.06931	129.5
[M]+	143.09409	118.0
[M]-	143.09519	118.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe