CID 587968

69225-59-8

Structural Information

Molecular Formula

C₁₁H₁₈O₃

SMILES

CC1(COC2(CCC(=O)CC2)OC1)C

InChI

InChI=1S/C11H18O3/c1-10(2)7-13-11(14-8-10)5-3-9(12)4-6-11/h3-8H2,1-2H3

InChIKey

COKVDTKAWIFNTH-UHFFFAOYSA-N

Compound name

3,3-dimethyl-1,5-dioxaspiro[5.5]undecan-9-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 264
Patents: 198.1256 Da
Monoisotopic Mass: 1.0
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]+	199.13288	142.1
[M+Na]+	221.11482	147.8
[M-H]-	197.11832	148.5
[M+NH4]+	216.15942	162.8
[M+K]+	237.08876	149.3
[M+H-H2O]+	181.12286	136.9
[M+HCOO]-	243.12380	157.7
[M+CH3COO]-	257.13945	181.4
[M+Na-2H]-	219.10027	149.9
[M]+	198.12505	138.3
[M]-	198.12615	138.3

Literature stripe

literature stripe

Patent stripe

patents stripe