CID 12628864

Oxacyclononadecan-2-one

Structural Information

Molecular Formula

C₁₈H₃₄O₂

SMILES

C1CCCCCCCCC(=O)OCCCCCCCC1

InChI

InChI=1S/C18H34O2/c19-18-16-14-12-10-8-6-4-2-1-3-5-7-9-11-13-15-17-20-18/h1-17H2

InChIKey

PGRBVLPTXLOMNB-UHFFFAOYSA-N

Compound name

oxacyclononadecan-2-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 152
Patents: 282.2559 Da
Monoisotopic Mass: 7.4
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]+	283.26318	169.8
[M+Na]+	305.24512	167.7
[M-H]-	281.24862	170.8
[M+NH4]+	300.28972	179.8
[M+K]+	321.21906	167.7
[M+H-H2O]+	265.25316	166.4
[M+HCOO]-	327.25410	180.8
[M+CH3COO]-	341.26975	187.9
[M+Na-2H]-	303.23057	168.5
[M]+	282.25535	154.5
[M]-	282.25645	154.5

Literature stripe

literature stripe

Patent stripe

patents stripe