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

Adduct m/z Predicted CCS (Ų)
[M+H]+ 187.09648 136.0
[M+Na]+ 209.07842 143.5
[M-H]- 185.08192 140.5
[M+NH4]+ 204.12302 156.8
[M+K]+ 225.05236 144.9
[M+H-H2O]+ 169.08646 131.8
[M+HCOO]- 231.08740 155.7
[M+CH3COO]- 245.10305 180.9
[M+Na-2H]- 207.06387 141.4
[M]+ 186.08865 137.2
[M]- 186.08975 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