CID 70354

Oxacyclotridecan-2-one

Structural Information

Molecular Formula

C₁₂H₂₂O₂

SMILES

C1CCCCCC(=O)OCCCCC1

InChI

InChI=1S/C12H22O2/c13-12-10-8-6-4-2-1-3-5-7-9-11-14-12/h1-11H2

InChIKey

DQGSJTVMODPFBK-UHFFFAOYSA-N

Compound name

oxacyclotridecan-2-one

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 3
References: 2704
Patents: 198.16199 Da
Monoisotopic Mass: 4.1
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]+	199.16927	144.8
[M+Na]+	221.15121	146.7
[M-H]-	197.15471	145.6
[M+NH4]+	216.19581	159.3
[M+K]+	237.12515	147.7
[M+H-H2O]+	181.15925	142.1
[M+HCOO]-	243.16019	160.6
[M+CH3COO]-	257.17584	175.9
[M+Na-2H]-	219.13666	147.8
[M]+	198.16144	134.7
[M]-	198.16254	134.7

Literature stripe

literature stripe

Patent stripe

patents stripe