CID 15596

Oxacyclotetradecan-2-one

Structural Information

Molecular Formula

C₁₃H₂₄O₂

SMILES

C1CCCCCCOC(=O)CCCCC1

InChI

InChI=1S/C13H24O2/c14-13-11-9-7-5-3-1-2-4-6-8-10-12-15-13/h1-12H2

InChIKey

IUDIJIVSWGWJNV-UHFFFAOYSA-N

Compound name

oxacyclotetradecan-2-one

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 2
References: 371
Patents: 212.17763 Da
Monoisotopic Mass: 4.7
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]+	213.18491	149.1
[M+Na]+	235.16685	150.4
[M-H]-	211.17035	149.9
[M+NH4]+	230.21145	162.9
[M+K]+	251.14079	151.2
[M+H-H2O]+	195.17489	146.3
[M+HCOO]-	257.17583	164.2
[M+CH3COO]-	271.19148	177.9
[M+Na-2H]-	233.15230	151.4
[M]+	212.17708	138.2
[M]-	212.17818	138.2

Literature stripe

literature stripe

Patent stripe

patents stripe