CID 68459488

Xi-tetrahydro-3-nonyl-2h-pyran-2-one

Structural Information

Molecular Formula

C₁₄H₂₆O₂

SMILES

CCCCCCCCCC1CCCOC1=O

InChI

InChI=1S/C14H26O2/c1-2-3-4-5-6-7-8-10-13-11-9-12-16-14(13)15/h13H,2-12H2,1H3

InChIKey

XLKRUURGHWUVNG-UHFFFAOYSA-N

Compound name

3-nonyloxan-2-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 3
Patents: 226.19328 Da
Monoisotopic Mass: 5.3
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]+	227.20056	156.7
[M+Na]+	249.18250	166.8
[M+NH4]+	244.22710	164.4
[M+K]+	265.15644	159.5
[M-H]-	225.18600	159.5
[M+Na-2H]-	247.16795	159.8
[M]+	226.19273	158.8
[M]-	226.19383	158.8

Literature stripe

literature stripe

Patent stripe

patents stripe