CID 566650

Dtxsid80880908

Structural Information

Molecular Formula

C₁₈H₃₂O₂

SMILES

CCCCCCC1CC=CCCCCCCCC(=O)O1

InChI

InChI=1S/C18H32O2/c1-2-3-4-11-14-17-15-12-9-7-5-6-8-10-13-16-18(19)20-17/h9,12,17H,2-8,10-11,13-16H2,1H3

InChIKey

MLZOTJKUDBBLDQ-UHFFFAOYSA-N

Compound name

13-hexyl-1-oxacyclotridec-10-en-2-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 18
Patents: 280.24023 Da
Monoisotopic Mass: 6.7
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]+	281.247506	169.6
[M+Na]+	303.229448	171.0
[M-H]-	279.232954	170.0
[M+NH4]+	298.274053	181.2
[M+K]+	319.203388	170.2
[M+H-H2O]+	263.237490	165.9
[M+HCOO]-	325.238431	184.9
[M+CH3COO]-	339.254081	194.5
[M+Na-2H]-	301.214896	169.7
[M]+	280.23968142	163.5
[M]-	280.24077858	163.5

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe