CID 110977

Delta-tridecanolactone

Structural Information

Molecular Formula

C₁₃H₂₄O₂

SMILES

CCCCCCCCC1CCCC(=O)O1

InChI

InChI=1S/C13H24O2/c1-2-3-4-5-6-7-9-12-10-8-11-13(14)15-12/h12H,2-11H2,1H3

InChIKey

RZZLMGATMUAJPX-UHFFFAOYSA-N

Compound name

6-octyloxan-2-one

Related CIDs

2D Structure

compound 2d structure

4
Annotation Hits: 1
References: 722
Patents: 212.17763 Da
Monoisotopic Mass: 4.2
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	152.6
[M+Na]+	235.16685	156.4
[M-H]-	211.17035	155.3
[M+NH4]+	230.21145	170.0
[M+K]+	251.14079	155.6
[M+H-H2O]+	195.17489	146.3
[M+HCOO]-	257.17583	171.2
[M+CH3COO]-	271.19148	188.8
[M+Na-2H]-	233.15230	156.0
[M]+	212.17708	152.8
[M]-	212.17818	152.8

Literature stripe

literature stripe

Patent stripe

patents stripe