CID 12338299

23659-45-2

Structural Information

Molecular Formula

C₈H₁₄O₂

SMILES

CC(C)C1CC(=O)CCO1

InChI

InChI=1S/C8H14O2/c1-6(2)8-5-7(9)3-4-10-8/h6,8H,3-5H2,1-2H3

InChIKey

CRSWIMMUXWVIFI-UHFFFAOYSA-N

Compound name

2-propan-2-yloxan-4-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 3
Patents: 142.09938 Da
Monoisotopic Mass: 0.9
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]+	143.10666	129.5
[M+Na]+	165.08860	135.2
[M-H]-	141.09210	133.3
[M+NH4]+	160.13320	149.7
[M+K]+	181.06254	136.2
[M+H-H2O]+	125.09664	124.4
[M+HCOO]-	187.09758	148.8
[M+CH3COO]-	201.11323	174.5
[M+Na-2H]-	163.07405	134.4
[M]+	142.09883	127.3
[M]-	142.09993	127.3

Literature stripe

literature stripe

Patent stripe

patents stripe