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: 352
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]+	213.184906	149.1
[M+Na]+	235.166848	150.4
[M-H]-	211.170354	149.9
[M+NH4]+	230.211453	162.9
[M+K]+	251.140788	151.2
[M+H-H2O]+	195.174890	146.3
[M+HCOO]-	257.175831	164.2
[M+CH3COO]-	271.191481	177.9
[M+Na-2H]-	233.152296	151.4
[M]+	212.17708142	138.2
[M]-	212.17817858	138.2

Literature stripe

literature stripe

Patent stripe

patents stripe