CID 11264633

Fresh decan-2-one

Structural Information

Molecular Formula

C₁₃H₂₂O₃

SMILES

CC1CCC(C2(C1)OC(C(=O)O2)C)C(C)C

InChI

InChI=1S/C13H22O3/c1-8(2)11-6-5-9(3)7-13(11)15-10(4)12(14)16-13/h8-11H,5-7H2,1-4H3

InChIKey

VUWCGGOBVYCOMA-UHFFFAOYSA-N

Compound name

2,9-dimethyl-6-propan-2-yl-1,4-dioxaspiro[4.5]decan-3-one

Related CIDs

2D Structure

compound 2d structure

5
Annotation Hits: 0
References: 761
Patents: 226.15689 Da
Monoisotopic Mass: 3.6
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]+	227.164166	151.4
[M+Na]+	249.146108	157.8
[M-H]-	225.149614	158.1
[M+NH4]+	244.190713	171.5
[M+K]+	265.120048	158.5
[M+H-H2O]+	209.154150	147.3
[M+HCOO]-	271.155091	167.5
[M+CH3COO]-	285.170741	190.5
[M+Na-2H]-	247.131556	153.3
[M]+	226.15634142	150.2
[M]-	226.15743858	150.2

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe