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: 27
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]+	157.085916	130.0
[M+Na]+	179.067858	137.0
[M-H]-	155.071364	134.2
[M+NH4]+	174.112463	149.9
[M+K]+	195.041798	137.8
[M+H-H2O]+	139.075900	125.1
[M+HCOO]-	201.076841	149.7
[M+CH3COO]-	215.092491	176.9
[M+Na-2H]-	177.053306	134.4
[M]+	156.07809142	129.0
[M]-	156.07918858	129.0

Literature stripe

literature stripe

Patent stripe

patents stripe