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

156
Patents

186.0892 Da
Monoisotopic Mass

0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 187.096476 136.0
[M+Na]+ 209.078418 143.5
[M-H]- 185.081924 140.5
[M+NH4]+ 204.123023 156.8
[M+K]+ 225.052358 144.9
[M+H-H2O]+ 169.086460 131.8
[M+HCOO]- 231.087401 155.7
[M+CH3COO]- 245.103051 180.9
[M+Na-2H]- 207.063866 141.4
[M]+ 186.08865142 137.2
[M]- 186.08974858 137.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe