CID 543499

11-dodecanolide

Structural Information

Molecular Formula

C₁₂H₂₂O₂

SMILES

CC1CCCCCCCCCC(=O)O1

InChI

InChI=1S/C12H22O2/c1-11-9-7-5-3-2-4-6-8-10-12(13)14-11/h11H,2-10H2,1H3

InChIKey

IBLSRZGJYAOPLB-UHFFFAOYSA-N

Compound name

12-methyl-oxacyclododecan-2-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 6
Patents: 198.16199 Da
Monoisotopic Mass: 4.0
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	144.5
[M+Na]+	221.15121	147.8
[M-H]-	197.15471	145.5
[M+NH4]+	216.19581	159.5
[M+K]+	237.12515	148.6
[M+H-H2O]+	181.15925	142.0
[M+HCOO]-	243.16019	160.9
[M+CH3COO]-	257.17584	177.9
[M+Na-2H]-	219.13666	147.1
[M]+	198.16144	136.1
[M]-	198.16254	136.1

Literature stripe

literature stripe

Patent stripe

patents stripe