CID 61835

7-hexyloxepan-2-one

Structural Information

Molecular Formula

C₁₂H₂₂O₂

SMILES

CCCCCCC1CCCCC(=O)O1

InChI

InChI=1S/C12H22O2/c1-2-3-4-5-8-11-9-6-7-10-12(13)14-11/h11H,2-10H2,1H3

InChIKey

FRTMRFCNTDDSOB-UHFFFAOYSA-N

Compound name

7-hexyloxepan-2-one

Related CIDs

2D Structure

compound 2d structure

6
Annotation Hits: 0
References: 617
Patents: 198.16199 Da
Monoisotopic Mass: 3.4
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]+	199.169266	141.2
[M+Na]+	221.151208	143.4
[M-H]-	197.154714	145.1
[M+NH4]+	216.195813	157.8
[M+K]+	237.125148	147.1
[M+H-H2O]+	181.159250	136.0
[M+HCOO]-	243.160191	159.4
[M+CH3COO]-	257.175841	187.3
[M+Na-2H]-	219.136656	145.1
[M]+	198.16144142	137.8
[M]-	198.16253858	137.8

Literature stripe

literature stripe

Patent stripe

patents stripe