CID 11819267

4160-81-0

Structural Information

Molecular Formula

C₈H₁₂O₃

SMILES

CC(C)C1CC(=O)OC(=O)C1

InChI

InChI=1S/C8H12O3/c1-5(2)6-3-7(9)11-8(10)4-6/h5-6H,3-4H2,1-2H3

InChIKey

OQZNYGQXABGQMO-UHFFFAOYSA-N

Compound name

4-propan-2-yloxane-2,6-dione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 38
Patents: 156.07864 Da
Monoisotopic Mass: 1.1
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]+	157.08592	131.6
[M+Na]+	179.06786	142.5
[M+NH4]+	174.11246	139.4
[M+K]+	195.04180	138.2
[M-H]-	155.07136	133.7
[M+Na-2H]-	177.05331	135.1
[M]+	156.07809	133.5
[M]-	156.07919	133.5

Literature stripe

literature stripe

Patent stripe

patents stripe