CID 67126430

1228386-26-2

Structural Information

Molecular Formula

C₉H₁₄O₄

SMILES

CC1(CC(=O)C(CO1)C(=O)OC)C

InChI

InChI=1S/C9H14O4/c1-9(2)4-7(10)6(5-13-9)8(11)12-3/h6H,4-5H2,1-3H3

InChIKey

ILFIEQWBJKQSSX-UHFFFAOYSA-N

Compound name

methyl 6,6-dimethyl-4-oxooxane-3-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 211
Patents: 186.0892 Da
Monoisotopic Mass: 0.3
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]+	187.09648	138.9
[M+Na]+	209.07842	149.2
[M+NH4]+	204.12302	147.3
[M+K]+	225.05236	143.6
[M-H]-	185.08192	140.4
[M+Na-2H]-	207.06387	143.3
[M]+	186.08865	140.7
[M]-	186.08975	140.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe