CID 11480690

185815-59-2

Structural Information

Molecular Formula

C₉H₁₄O₃

SMILES

CC(C)CC1CC(=O)OC(=O)C1

InChI

InChI=1S/C9H14O3/c1-6(2)3-7-4-8(10)12-9(11)5-7/h6-7H,3-5H2,1-2H3

InChIKey

XLSGYCWYKZCYCK-UHFFFAOYSA-N

Compound name

4-(2-methylpropyl)oxane-2,6-dione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 229
Patents: 170.0943 Da
Monoisotopic Mass: 1.7
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	134.7
[M+Na]+	193.083518	141.3
[M-H]-	169.087024	138.8
[M+NH4]+	188.128123	154.0
[M+K]+	209.057458	141.8
[M+H-H2O]+	153.091560	129.6
[M+HCOO]-	215.092501	154.1
[M+CH3COO]-	229.108151	179.9
[M+Na-2H]-	191.068966	138.6
[M]+	170.09375142	134.1
[M]-	170.09484858	134.1

Literature stripe

literature stripe

Patent stripe

patents stripe