CID 13246

Cyclododecanone

Structural Information

Molecular Formula

C₁₂H₂₂O

SMILES

C1CCCCCC(=O)CCCCC1

InChI

InChI=1S/C12H22O/c13-12-10-8-6-4-2-1-3-5-7-9-11-12/h1-11H2

InChIKey

SXVPOSFURRDKBO-UHFFFAOYSA-N

Compound name

cyclododecanone

Related CIDs

2D Structure

compound 2d structure

6
Annotation Hits: 11
References: 5622
Patents: 182.16707 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]+	183.17435	142.3
[M+Na]+	205.15629	144.3
[M-H]-	181.15979	142.1
[M+NH4]+	200.20089	158.8
[M+K]+	221.13023	143.8
[M+H-H2O]+	165.16433	139.5
[M+HCOO]-	227.16527	159.2
[M+CH3COO]-	241.18092	175.0
[M+Na-2H]-	203.14174	144.4
[M]+	182.16652	131.3
[M]-	182.16762	131.3

Literature stripe

literature stripe

Patent stripe

patents stripe