CID 19909275

14744-26-4

Structural Information

Molecular Formula

C₉H₁₄O₃

SMILES

CC1(C(=O)CC(=O)C(O1)(C)C)C

InChI

InChI=1S/C9H14O3/c1-8(2)6(10)5-7(11)9(3,4)12-8/h5H2,1-4H3

InChIKey

LLFBKOTXULFGLF-UHFFFAOYSA-N

Compound name

2,2,6,6-tetramethyloxane-3,5-dione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 136
Patents: 170.0943 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]+	171.101576	128.6
[M+Na]+	193.083518	138.2
[M-H]-	169.087024	133.8
[M+NH4]+	188.128123	152.5
[M+K]+	209.057458	139.1
[M+H-H2O]+	153.091560	125.8
[M+HCOO]-	215.092501	149.1
[M+CH3COO]-	229.108151	179.6
[M+Na-2H]-	191.068966	136.1
[M]+	170.09375142	129.9
[M]-	170.09484858	129.9

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe